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Ames Laboratory Publications

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Full-Text Articles in Physics

Magnetic Properties Of Single Crystalline Itinerant Ferromagnet Alfe2b2, Tey Lamichhane, Li Xiang, Qisheng Lin, Tribhuwan Pandey, David S. Parker, Tae-Hoon Kim, Lin Zhou, Matthew J. Kramer, Sergey L. Bud’Ko, Paul C. Canfield Jan 2018

Magnetic Properties Of Single Crystalline Itinerant Ferromagnet Alfe2b2, Tey Lamichhane, Li Xiang, Qisheng Lin, Tribhuwan Pandey, David S. Parker, Tae-Hoon Kim, Lin Zhou, Matthew J. Kramer, Sergey L. Bud’Ko, Paul C. Canfield

Ames Laboratory Publications

No abstract provided.


Magnetic Fluctuations, Precursor Phenomena, And Phase Transition In Mnsi Under A Magnetic Field, C. Pappas, L. J. Bannenberg, E. Lelièvre-Berna, F. Qian, C. D. Dewhurst, R. M. Dalgliesh, Deborah L. Schlagel, Thomas A. Lograsso, P. Falus Jul 2017

Magnetic Fluctuations, Precursor Phenomena, And Phase Transition In Mnsi Under A Magnetic Field, C. Pappas, L. J. Bannenberg, E. Lelièvre-Berna, F. Qian, C. D. Dewhurst, R. M. Dalgliesh, Deborah L. Schlagel, Thomas A. Lograsso, P. Falus

Ames Laboratory Publications

The reference chiral helimagnet MnSi is the first system where Skyrmion lattice correlations have been reported. At a zero magnetic field the transition at TC to the helimagnetic state is of first order. Above TC, in a region dominated by precursor phenomena, neutron scattering shows the buildup of strong chiral fluctuating correlations over the surface of a sphere with radius 2π/ℓ, where ℓ is the pitch of the helix. It has been suggested that these fluctuating correlations drive the helical transition to first order following a scenario proposed by Brazovskii for liquid crystals. We present a comprehensive neutron scattering ...


Nematic Fluctuations And Phase Transitions In Lafeaso: A Raman Scattering Study, U. F. Kaneko, P. F. Gomes, A. F. García-Flores, J.-Q. Yan, Thomas A. Lograsso, G. E. Barberis, David Vaknin, E. Granado Jul 2017

Nematic Fluctuations And Phase Transitions In Lafeaso: A Raman Scattering Study, U. F. Kaneko, P. F. Gomes, A. F. García-Flores, J.-Q. Yan, Thomas A. Lograsso, G. E. Barberis, David Vaknin, E. Granado

Ames Laboratory Publications

Raman scattering experiments on LaFeAsO with distinct antiferromagnetic (TAFM=140 K) and tetragonal-orthorhombic (TS=155 K) transitions show a quasielastic peak (QEP) in B2g symmetry (2 Fe tetragonal cell) that fades away below ∼TAFM and is ascribed to electronic nematic fluctuations. A scaling of the reported shear modulus with the T dependence of the QEP height rather than the QEP area indicates that magnetic degrees of freedom drive the structural transition. The large separation between TS and TAFM in LaFeAsO compared to BaFe2As2 manifests itself in slower dynamics of nematic fluctuations in the former.


Half-Metallic Co-Based Quaternary Heusler Alloys For Spintronics: Defect- And Pressure-Induced Transitions And Properties, Enamullah, D. D. Johnson, K. G. Suresh, Aftab Alam Nov 2016

Half-Metallic Co-Based Quaternary Heusler Alloys For Spintronics: Defect- And Pressure-Induced Transitions And Properties, Enamullah, D. D. Johnson, K. G. Suresh, Aftab Alam

Ames Laboratory Publications

Heusler compounds offer potential as spintronic devices due to their spin polarization and half-metallicity properties, where electron spin-majority (minority) manifold exhibits states (band gap) at the electronic chemical potential, yielding full spin polarization in a single manifold. Yet, Heuslers often exhibit intrinsic disorder that degrades its half-metallicity and spin polarization. Using density-functional theory, we analyze the electronic and magnetic properties of equiatomic Heusler (L21) CoMnCrAl and CoFeCrGe alloys for effects of hydrostatic pressure and intrinsic disorder (thermal antisites, binary swaps, and vacancies). Under pressure, CoMnCrAl undergoes a metallic transition, while half-metallicity in CoFeCrGe is retained for a limited range. Antisite ...


Big Area Additive Manufacturing Of High Performance Bonded Ndfeb Magnets, Li Ling, Angelica Tirado, I. C. Nlebedim, Orlando Rios, Brian Post, Vlastimil Kunc, R. R. Lowden, Edgar Lara-Curzio, Magnet Applications, Inc., Thomas A. Lograsso, M. Parans Paranthaman Oct 2016

Big Area Additive Manufacturing Of High Performance Bonded Ndfeb Magnets, Li Ling, Angelica Tirado, I. C. Nlebedim, Orlando Rios, Brian Post, Vlastimil Kunc, R. R. Lowden, Edgar Lara-Curzio, Magnet Applications, Inc., Thomas A. Lograsso, M. Parans Paranthaman

Ames Laboratory Publications

Additive manufacturing allows for the production of complex parts with minimum material waste, offering an effective technique for fabricating permanent magnets which frequently involve critical rare earth elements. In this report, we demonstrate a novel method - Big Area Additive Manufacturing (BAAM) - to fabricate isotropic near-net-shape NdFeB bonded magnets with magnetic and mechanical properties comparable or better than those of traditional injection molded magnets. The starting polymer magnet composite pellets consist of 65 vol% isotropic NdFeB powder and 35 vol% polyamide (Nylon-12). The density of the final BAAM magnet product reached 4.8 g/cm3, and the room temperature magnetic properties ...


Laser Angle-Resolved Photoemission As A Probe Of Initial State K(Z) Dispersion, Final-State Band Gaps, And Spin Texture Of Dirac States In The Bi2te3 Topological Insulator, Minna Arrala, Hasnain Hafiz, Daixiang Mou, Yun Wu, Rui Jiang, Trevor Riedemann, Thomas A. Lograsso, Bernardo Barbiellini, Adam Kaminski, Arun Bansil, Matti Lindroos Oct 2016

Laser Angle-Resolved Photoemission As A Probe Of Initial State K(Z) Dispersion, Final-State Band Gaps, And Spin Texture Of Dirac States In The Bi2te3 Topological Insulator, Minna Arrala, Hasnain Hafiz, Daixiang Mou, Yun Wu, Rui Jiang, Trevor Riedemann, Thomas A. Lograsso, Bernardo Barbiellini, Adam Kaminski, Arun Bansil, Matti Lindroos

Ames Laboratory Publications

We have obtained angle-resolved photoemission spectroscopy (ARPES) spectra from single crystals of the topological insulator material Bi2Te3 using a tunable laser spectrometer. The spectra were collected for 11 different photon energies ranging from 5.57 to 6.70 eV for incident light polarized linearly along two different in-plane directions. Parallel first-principles, fully relativistic computations of photointensities were carried out using the experimental geometry within the framework of the one-step model of photoemission. A reasonable overall accord between theory and experiment is used to gain insight into how properties of the initial- and final-state band structures as well as those of ...


Origin Of Magnetic Anisotropy In Doped Ce2co17 Alloys, Liqin Ke, D. A. Kukusta, Duane D. Johnson Oct 2016

Origin Of Magnetic Anisotropy In Doped Ce2co17 Alloys, Liqin Ke, D. A. Kukusta, Duane D. Johnson

Ames Laboratory Publications

Magnetocrystalline anisotropy (MCA) in doped Ce2Co17 and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co dumbbell atoms with a pair of Fe or Mn atoms greatly enhance the uniaxial anisotropy, which agrees quantitatively with experiment, and this enhancement arises from electronic-structure features near the Fermi level, mostly associated with dumbbell sites. With Co dumbbell atoms replaced by other elements, the variation of anisotropy is generally a collective effect and contributions from other sublattices may change significantly. Moreover, we found that Zr doping promotes the ...


Energy Gap Evolution Across The Superconductivity Dome In Single Crystals Of (Ba1−Xkx)Fe2as2, Kyuil Cho, Marcin Kończykowski, Serafim Teknowijoyo, Makariy A. Tanatar, Yong Liu, Thomas A. Lograsso, Warren E. Straszheim, Vivek Mishra, Saurabh Maiti, Peter J. Hirschfeld, Ruslan Prozorov Sep 2016

Energy Gap Evolution Across The Superconductivity Dome In Single Crystals Of (Ba1−Xkx)Fe2as2, Kyuil Cho, Marcin Kończykowski, Serafim Teknowijoyo, Makariy A. Tanatar, Yong Liu, Thomas A. Lograsso, Warren E. Straszheim, Vivek Mishra, Saurabh Maiti, Peter J. Hirschfeld, Ruslan Prozorov

Ames Laboratory Publications

The mechanism of unconventional superconductivity in iron-based superconductors (IBSs) is one of the most intriguing questions in current materials research. Among non-oxide IBSs, (Ba1−xKx)Fe2As2 has been intensively studied because of its high superconducting transition temperature and fascinating evolution of the superconducting gap structure from being fully isotropic at optimal doping (x ≈ 0.4) to becoming nodal at x > 0.8. Although this marked evolution was identified in several independent experiments, there are no details of the gap evolution to date because of the lack of high-quality single crystals covering the entire K-doping range of the superconducting dome. We ...


Asymmetric Mass Acquisition In Labi: Topological Semimetal Candidate, Yun Wu, Tai Kong, Lin-Lin Wang, Duane D. Johnson, Daixiang Mou, Lunan Huang, Benjamin Schrunk, Sergey L. Bud'ko, Paul C. Canfield, Adam Kaminski Aug 2016

Asymmetric Mass Acquisition In Labi: Topological Semimetal Candidate, Yun Wu, Tai Kong, Lin-Lin Wang, Duane D. Johnson, Daixiang Mou, Lunan Huang, Benjamin Schrunk, Sergey L. Bud'ko, Paul C. Canfield, Adam Kaminski

Ames Laboratory Publications

We use our high resolution He-lamp-based, tunable laser-based angle-resolved photoemission spectroscopy measurements and density functional theory calculations to study the electronic properties of LaBi, a binary system that was proposed to be a member of a new family of topological semimetals. Both bulk and surface bands are present in the spectra. The dispersion of the surface state is highly unusual. It resembles a Dirac cone, but upon closer inspection we can clearly detect an energy gap. The bottom band follows roughly a parabolic dispersion. The dispersion of the top band remains very linear, “V” -shape like, with the tip approaching ...


Ferromagnetic Quantum Critical Point Avoided By The Appearance Of Another Magnetic Phase In Lacrge3 Under Pressure, Valentin Taufour, Udhara S. Kaluarachchi, Rustem Khasanov, Manh Cuong Nguyen, Zurab Guguchia, Pabitra Kumar Biswas, Pietro Bonfà, Roberto De Renzi, Xiao Lin, Stella K. Kim, Eun Deok Mun, Hyunsoo Kim, Yuji Furukawa, Cai-Zhuang Wang, Kai-Ming Ho, Sergey L. Bud'ko, Paul C. Canfield Jul 2016

Ferromagnetic Quantum Critical Point Avoided By The Appearance Of Another Magnetic Phase In Lacrge3 Under Pressure, Valentin Taufour, Udhara S. Kaluarachchi, Rustem Khasanov, Manh Cuong Nguyen, Zurab Guguchia, Pabitra Kumar Biswas, Pietro Bonfà, Roberto De Renzi, Xiao Lin, Stella K. Kim, Eun Deok Mun, Hyunsoo Kim, Yuji Furukawa, Cai-Zhuang Wang, Kai-Ming Ho, Sergey L. Bud'ko, Paul C. Canfield

Ames Laboratory Publications

The temperature-pressure phase diagram of the ferromagnet LaCrGe3 is determined for the first time from a combination of magnetization, muon-spin-rotation, and electrical resistivity measurements. The ferromagnetic phase is suppressed near 2.1 GPa, but quantum criticality is avoided by the appearance of a magnetic phase, likely modulated, AFMQ. Our density functional theory total energy calculations suggest a near degeneracy of antiferromagnetic states with small magnetic wave vectors Q allowing for the potential of an ordering wave vector evolving from Q=0 to finite Q, as expected from the most recent theories on ferromagnetic quantum criticality. Our findings show that LaCrGe3 ...


Itinerant And Localized Magnetization Dynamics In Antiferromagnetic Ho, L. Rettig, C. Dornes, N. Thielemann-Kühn, Helmholtz-Zentrum Berlin Für Materialien Und Energie Gmbh, H. Zabel, Deborah L. Schlagel, Thomas A. Lograsso, M. Chollet, A. Robert, M. Sikorski, S. Song, J. M. Glownia, S. L. Johnson, U. Staub Jun 2016

Itinerant And Localized Magnetization Dynamics In Antiferromagnetic Ho, L. Rettig, C. Dornes, N. Thielemann-Kühn, Helmholtz-Zentrum Berlin Für Materialien Und Energie Gmbh, H. Zabel, Deborah L. Schlagel, Thomas A. Lograsso, M. Chollet, A. Robert, M. Sikorski, S. Song, J. M. Glownia, S. L. Johnson, U. Staub

Ames Laboratory Publications

Using femtosecond time-resolved resonant magnetic x-ray diffraction at the Ho L 3 absorption edge, we investigate the demagnetization dynamics in antiferromagnetically ordered metallic Ho after femtosecond optical excitation. Tuning the x-ray energy to the electric dipole ( E 1 , 2 p → 5 d ) or quadrupole ( E 2 , 2 p → 4 f ) transition allows us to selectively and independently study the spin dynamics of the itinerant 5 d and localized 4 f electronic subsystems via the suppression of the magnetic (2 1 3 − τ ) satellite peak. We find demagnetization time scales very similar to ferromagnetic 4 f systems, suggesting that the loss ...


Field-Temperature Phase Diagram And Entropy Landscape Of Ceausb2, Lishan Zhao, Edward A. Yelland, Jan A. Bruin, Ilya Sheikin, Paul C. Canfield, Veronika Fritsch, Hideaki Sakai, Andrew P. Mackenzie, Clifford W. Hicks May 2016

Field-Temperature Phase Diagram And Entropy Landscape Of Ceausb2, Lishan Zhao, Edward A. Yelland, Jan A. Bruin, Ilya Sheikin, Paul C. Canfield, Veronika Fritsch, Hideaki Sakai, Andrew P. Mackenzie, Clifford W. Hicks

Ames Laboratory Publications

We report a field-temperature phase diagram and an entropy map for the heavy-fermion compound CeAuSb2. CeAuSb2 orders antiferromagnetically below TN=6.6 K and has two metamagnetic transitions, at 2.8 and 5.6 T. The locations of the critical end points of the metamagnetic transitions, which may play a strong role in the putative quantum criticality of CeAuSb2 and related compounds, are identified. The entropy map reveals an apparent entropy balance with Fermi-liquid behavior, implying that above the Néel transition the Ce moments are incorporated into the Fermi liquid. High-field data showing that the magnetic behavior is remarkably anisotropic ...


Dirac Node Arcs In Ptsn4, Yun Wu, Lin-Lin Wang, Eundeok Mun, Duane D. Johnson, Daixiang Mou, Lunan Huang, Youngbin Lee, Serguei L. Bud’Ko, Paul C. Canfield, Adam Kaminski Apr 2016

Dirac Node Arcs In Ptsn4, Yun Wu, Lin-Lin Wang, Eundeok Mun, Duane D. Johnson, Daixiang Mou, Lunan Huang, Youngbin Lee, Serguei L. Bud’Ko, Paul C. Canfield, Adam Kaminski

Ames Laboratory Publications

In topological quantum materials1–3 the conduction and valence bands are connected at points or along lines in the momentum space. A number of studies have demonstrated that several materials are indeed Dirac/Weyl semimetals4–8 . However, there is still no experimental confirmation of materials with line nodes, in which the Dirac nodes form closed loops in the momentum space2,3 . Here we report the discovery of a novel topological structure—Dirac node arcs—in the ultrahigh magnetoresistive material PtSn4 using laser-based angle-resolved photoemission spectroscopy data and density functional theory calculations. Unlike the closed loops of line nodes, the Dirac ...


Better Band Gaps With Asymptotically Corrected Local Exchange Potentials, Prashant Signh, Manoj K. Harbola, M. Hemanadhan, Abhijit Mookerjee, D. D. Johnson Feb 2016

Better Band Gaps With Asymptotically Corrected Local Exchange Potentials, Prashant Signh, Manoj K. Harbola, M. Hemanadhan, Abhijit Mookerjee, D. D. Johnson

Ames Laboratory Publications

We formulate a spin-polarized van Leeuwen and Baerends (vLB) correction to the local density approximation (LDA) exchange potential [R. van Leeuwen and E. J. Baerends, Phys. Rev. A 49, 2421 (1994)] that enforces the ionization potential (IP) theorem following T. Stein et al. [Phys. Rev. Lett. 105, 266802 (2010)]. For electronic-structure problems, the vLB correction replicates the behavior of exact-exchange potentials, with improved scaling and well-behaved asymptotics, but with the computational cost of semilocal functionals. The vLB + IP correction produces a large improvement in the eigenvalues over those from the LDA due to correct asymptotic behavior and atomic shell structures ...


Formation Mechanism Of Superconducting Phase And Its Three-Dimensional Architecture In Pseudo-Single-Crystal Kxfe2−Yse2, Yong Liu, Qingfeng Xing, Warren E. Straszheim, Jeff Marshman, Pai Pedersen, Richard Mclaughlin, Thomas A. Lograsso Feb 2016

Formation Mechanism Of Superconducting Phase And Its Three-Dimensional Architecture In Pseudo-Single-Crystal Kxfe2−Yse2, Yong Liu, Qingfeng Xing, Warren E. Straszheim, Jeff Marshman, Pai Pedersen, Richard Mclaughlin, Thomas A. Lograsso

Ames Laboratory Publications

We report how the superconducting phase forms in pseudo-single-crystal KxFe2−ySe2. In situ scanning electron microscopy (SEM) observation reveals that, as an order-disorder transition occurs, on cooling, most of the high-temperature iron-vacancy-disordered phase gradually changes into the iron-vacancy-ordered phase, whereas a small quantity of the high-temperature phase retains its structure and aggregates to the stripes with more iron concentration but less potassium concentration compared to the iron-vacancy-ordered phase. The stripes that are generally recognized as the superconducting phase are actually formed as a remnant of the high-temperature phase with a compositional change after an “imperfect” order-disorder transition. It should be ...


Titanium Α−Ω Phase Transformation Pathway And A Predicted Metastable Structure, Nikolai A. Zarkevich, Duane D. Johnson Jan 2016

Titanium Α−Ω Phase Transformation Pathway And A Predicted Metastable Structure, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

As titanium is a highly utilized metal for structural lightweighting, its phases, transformation pathways (transition states), and structures have scientific and industrial importance. Using a proper solid-state nudged elastic band method employing two climbing images combined with density functional theory DFT + U methods for accurate energetics, we detail the pressure-induced α (ductile) to ω (brittle) transformation at the coexistence pressure. We find two transition states along the minimal-enthalpy path and discover a metastable body-centered orthorhombic structure, with stable phonons, a lower density than the end-point phases, and decreasing stability with increasing pressure.


Polarized Light Microscopy Study On The Reentrant Phase Transition In A (Ba1-Xkx) Fe2as2 Single Crystal With X=0.24, Yong Liu, Makariy A. Tanatar, Erik I. Timmons, Thomas A. Lograsso Jan 2016

Polarized Light Microscopy Study On The Reentrant Phase Transition In A (Ba1-Xkx) Fe2as2 Single Crystal With X=0.24, Yong Liu, Makariy A. Tanatar, Erik I. Timmons, Thomas A. Lograsso

Ames Laboratory Publications

A sequence of structural/magnetic transitions on cooling is reported in the literature for hole-doped iron-based superconductor (Ba1 − xKx)Fe2As2 with x = 0.24. By using polarized light microscopy, we directly observe the formation of orthorhombic domains in (Ba1 − xKx)Fe2As2 (x = 0.24) single crystal below a temperature of simultaneous structural/magnetic transition TN ~ 80 K. The structural domains vanish below ~30 K, but reappear below T = 15 K. Our results are consistent with reentrance transformation sequence from high-temperature tetragonal (HTT) to low temperature orthorhombic (LTO1) structure at TN ~ 80 K, LTO1 to low temperature tetragonal (LTT) structure at ...


C60-Induced Devil's Staircase Transformation On A Pb/Si(111) Wetting Layer, Lin-Lin Wang, Duane D. Johnson, Michael C. Tringides Dec 2015

C60-Induced Devil's Staircase Transformation On A Pb/Si(111) Wetting Layer, Lin-Lin Wang, Duane D. Johnson, Michael C. Tringides

Ames Laboratory Publications

Density functional theory is used to study structural energetics of Pb vacancy cluster formation on C60/Pb/Si(111) to explain the unusually fast and error-free transformations between the “Devil's Staircase” (DS) phases on the Pb/Si(111) wetting layer at low temperature (∼110K). The formation energies of vacancy clusters are calculated in C60/Pb/Si(111) as Pb atoms are progressively ejected from the initial dense Pb wetting layer. Vacancy clusters larger than five Pb atoms are found to be stable with seven being the most stable, while vacancy clusters smaller than five are highly unstable, which agrees ...


Imprinting Bulk Amorphous Alloy At Room Temperature, Song-Yi Kim, Eun-Soo Park, Ryan T. Ott, T. A. Lograsso, Moo-Young Huh, Do-Hyang Kim, Jürgen Eckert, Min-Ha Lee Nov 2015

Imprinting Bulk Amorphous Alloy At Room Temperature, Song-Yi Kim, Eun-Soo Park, Ryan T. Ott, T. A. Lograsso, Moo-Young Huh, Do-Hyang Kim, Jürgen Eckert, Min-Ha Lee

Ames Laboratory Publications

We present investigations on the plastic deformation behavior of a brittle bulk amorphous alloy by simple uniaxial compressive loading at room temperature. A patterning is possible by cold-plastic forming of the typically brittle Hf-based bulk amorphous alloy through controlling homogenous flow without the need for thermal energy or shaping at elevated temperatures. The experimental evidence suggests that there is an inconsistency between macroscopic plasticity and deformability of an amorphous alloy. Moreover, imprinting of specific geometrical features on Cu foil and Zr-based metallic glass is represented by using the patterned bulk amorphous alloy as a die. These results demonstrate the ability ...


Unoccupied Electronic Structure Of Ni2mnga Ferromagnetic Shape Memory Alloy, M. Maniraj, S. W. D′Souza, Abhishek Rai, Deborah L. Schlagel, Thomas A. Lograsso, Aparna Chakrabarti, S. R. Barman Nov 2015

Unoccupied Electronic Structure Of Ni2mnga Ferromagnetic Shape Memory Alloy, M. Maniraj, S. W. D′Souza, Abhishek Rai, Deborah L. Schlagel, Thomas A. Lograsso, Aparna Chakrabarti, S. R. Barman

Ames Laboratory Publications

Momentum resolved inverse photoemission spectroscopy measurements show that the dispersion of the unoccupied bands of Ni2MnGa is significant in the austenite phase. In the martensite phase, it is markedly reduced, which is possibly related to the structural transition to an incommensurate modulated state in the martensite phase. Based on the first principle calculations of the electronic structure of Ni–Mn–Ga, we show that the modification of the spectral shape with surface composition is related to change in the hybridization between the Mn 3d and Ni 3d-like states that dominate the unoccupied conduction band.


Influence Of Mn Concentration On Magnetic Topological Insulator Mnxbi2−Xte3 Thin-Film Hall-Effect Sensor, Ravi L. Hadimani, S. Gupta, S. M. Harstad, Vitalij K. Pecharsky, David C. Jiles Nov 2015

Influence Of Mn Concentration On Magnetic Topological Insulator Mnxbi2−Xte3 Thin-Film Hall-Effect Sensor, Ravi L. Hadimani, S. Gupta, S. M. Harstad, Vitalij K. Pecharsky, David C. Jiles

Ames Laboratory Publications

Hall-effect (HE) sensors based on high-quality Mn-doped Bi2Te3 topological insulator (TI) thin films have been systematically studied in this paper. Improvement of Hall sensitivity is found after doping the magnetic element Mn into Bi2Te3. The sensors with low Mn concentrations, MnxBi2-xTe3, x = 0.01 and 0.08 show the linear behavior of Hall resistance with sensitivity about 5 Ω/T. And their Hall sensitivity shows weak dependence on temperature. For sensors with high Mn concentration (x = 0.23), the Hall resistance with respect to magnetic field shows a hysteretic behavior. Moreover, its sensitivity shows almost eight times as high as ...


Origin Of Spin Gapless Semiconductor Behavior In Cofecrga: Theory And Experiment, Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. A. Coelho, A. K. Nigam, Duane D. Johnson, Aftab Alam, K. G. Suresh Jul 2015

Origin Of Spin Gapless Semiconductor Behavior In Cofecrga: Theory And Experiment, Lakhan Bainsla, A. I. Mallick, M. Manivel Raja, A. A. Coelho, A. K. Nigam, Duane D. Johnson, Aftab Alam, K. G. Suresh

Ames Laboratory Publications

Despite a plethora of materials suggested for spintronic applications, a new class of materials has emerged, namely spin gapless semiconductors (SGS), which offers potentially more advantageous properties than existing ones. These magnetic semiconductors exhibit a finite band gap for one spin channel and a closed gap for the other. Here, supported by electronic-structure calculations, we report evidence of SGS behavior in equiatomic quaternary CoFeCrGa, having a cubic Heusler (prototype LiMgPdSn) structure but exhibiting chemical disorder (DO3 structure). CoFeCrGa is found to transform from SGS to half-metallic phase under pressure, which is attributed to unique electronic-structure features. The saturation magnetization (MS ...


Phase Transition In Bulk Single Crystals And Thin Films Of Vo2 By Nanoscale Infrared Spectroscopy And Imaging, Mengkun Liu, Aaron J. Sternbach, Martin Wagner, Tetiana V. Slusar, Sergey L. Bud'ko, Salinporn Kittiwatanakul, M. M. Qazilbash, Alexander Mcleod, Zhe Fei, Elsa Abreu, Jingdi Zhang, Michael Goldflam, Siyuan Dai, Guang-Xin Ni, Jiwei Lu, Hans A. Bechtel, Michael C. Martin, Markus B. Raschke, Richard D. Averitt, Stuart A. Wolf, Hyun-Tak Kim, Paul C. Canfield, D. N. Basov Jun 2015

Phase Transition In Bulk Single Crystals And Thin Films Of Vo2 By Nanoscale Infrared Spectroscopy And Imaging, Mengkun Liu, Aaron J. Sternbach, Martin Wagner, Tetiana V. Slusar, Sergey L. Bud'ko, Salinporn Kittiwatanakul, M. M. Qazilbash, Alexander Mcleod, Zhe Fei, Elsa Abreu, Jingdi Zhang, Michael Goldflam, Siyuan Dai, Guang-Xin Ni, Jiwei Lu, Hans A. Bechtel, Michael C. Martin, Markus B. Raschke, Richard D. Averitt, Stuart A. Wolf, Hyun-Tak Kim, Paul C. Canfield, D. N. Basov

Ames Laboratory Publications

We have systematically studied a variety of vanadium dioxide (VO2) crystalline forms, including bulk single crystals and oriented thin films, using infrared (IR) near-field spectroscopic imaging techniques. By measuring the IR spectroscopic responses of electrons and phonons in VO2 with sub-grain-size spatial resolution (∼20nm), we show that epitaxial strain in VO2 thin films not only triggers spontaneous local phase separations, but also leads to intermediate electronic and lattice states that are intrinsically different from those found in bulk. Generalized rules of strain- and symmetry-dependent mesoscopic phase inhomogeneity are also discussed. These results set the stage for a comprehensive understanding of ...


Atomic Short-Range Order And Incipient Long-Range Order In High-Entropy Alloys, Prashant Signh, Andrei V. Smirnov, Duane D. Johnson Jun 2015

Atomic Short-Range Order And Incipient Long-Range Order In High-Entropy Alloys, Prashant Signh, Andrei V. Smirnov, Duane D. Johnson

Ames Laboratory Publications

Within density-functional theory, we apply an electronic-structure-based thermodynamic theory to calculate short-ranged order (SRO) in homogeneously disordered substitutional N-component alloys, and its electronic origin. Using the geometric properties of an (N−1) simplex that describes the Gibbs (compositional) space, we derive the analytic transform of the SRO eigenvectors that provides a unique description of high-temperature SRO in N-component alloys and the incipient low-temperature long-range order. We apply the electronic-based thermodynamic theory and the new general analysis to ternaries (A1 Cu-Ni-Zn and A2 Nb-Al-Ti) for validation, and then to quinary Al-Co-Cr-Fe-Ni high-entropy alloys for predictive assessment.


Specific Heat Investigation For Line Nodes In Heavily Overdoped Ba1−Xkxfe2as2, J. S. Kim, G. R. Stewart, Yong Liu, Thomas A. Lograsso Jun 2015

Specific Heat Investigation For Line Nodes In Heavily Overdoped Ba1−Xkxfe2as2, J. S. Kim, G. R. Stewart, Yong Liu, Thomas A. Lograsso

Ames Laboratory Publications

Previous research has found that the pairing symmetry in the iron-based superconductor Ba1−xKxFe2As2 changes from nodeless s wave near optimally doped, x≈0.4−0.55 and Tc>30K, to nodal (either d wave or s wave) at the pure end point, x=1 and Tc<4K. Intense theoretical interest has been focused on this possibility of changing pairing symmetry, where in the transition region both order parameters would be present and time-reversal symmetry would be broken. Here we report specific heat measurements in zero and applied magnetic fields down to 0.4 K of three individual single crystals, free of low-temperature magnetic anomalies, of heavily overdoped Ba1−xKxFe2As2,x=0.91, 0.88, and 0.81. The values for Tcmid are 5.6, 7.2, and 13 K and for Hc2≈4.5, 6, and 20 T, respectively. The data can be analyzed in a two-gap scenario, Δ2/Δ1≈4, with the magnetic field dependence of γ(=C/TasT→0) showing an anisotropic “S-shaped” behavior vs H, with the suppression of the lower gap by 1 T and γ≈H1/2 overall. Although such a nonlinear γ vs H is consistent with deep minima or nodes in the gap structure, it is not clear evidence for one, or both, of the gaps being nodal in these overdoped samples. Thus, following the established theoretical analysis of the specific heat of d-wave cuprate superconductors containing line nodes, we present the specific heat normalized by H1/2 plotted vs T/H1/2 of these heavily overdoped Ba1−xKxFe2As2 samples which—thanks to the absence of magnetic impurities in our sample—convincingly shows the expected scaling for line node behavior for the larger gap for all three compositions. There is, however, no clear observation of the nodal behavior C∝αT2 in zero field at low temperatures, with α≤2mJ/molK3 being consistent with the data. This, together with the scaling, leaves open the possibility of extreme anisotropy in a nodeless larger gap, Δ2, such that the scaling works for fields above 0.25–0.5 T (0.2–0.4 K in temperature units), where this is an estimate for the size of the deep minima in the Δ2∼20−25K gap. Therefore, the location of the change from nodeless to nodal gaps between optimally doped and heavily overdoped Ba1−xKxFe2As2 based on the present work may be closer to the KFe2As2 end point than x=0.91.


Coexistence Pressure For A Martensitic Transformation From Theory And Experiment: Revisiting The Bcc-Hcp Transition Of Iron Under Pressure, Nikolai A. Zarkevich, Duane D. Johnson May 2015

Coexistence Pressure For A Martensitic Transformation From Theory And Experiment: Revisiting The Bcc-Hcp Transition Of Iron Under Pressure, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

The coexistence pressure of two phases is a well-defined point at fixed temperature. In experiment, however, due to nonhydrostatic stresses and a stress-dependent potential energy barrier, different measurements yield different ranges of pressure with a hysteresis. Accounting for these effects, we propose an inequality for comparison of the theoretical value to a plurality of measured intervals. We revisit decades of pressure experiments on the bcc↔hcp transformations in iron, which are sensitive to nonhydrostatic conditions and sample size. From electronic-structure calculations, we find a bcc↔hcp coexistence pressure of 8.4GPa. We construct the equation of state for competing phases ...


Superconductivity Versus Structural Phase Transition In The Closely Related Bi2rh3.5s2 And Bi2rh3s2, Udhara S. Kaluarachchi, Weiwei Xie, Qisheng Lin, Valentin Taufour, Sergey L. Bud'ko, Gordon J. Miller, Paul C. Canfield May 2015

Superconductivity Versus Structural Phase Transition In The Closely Related Bi2rh3.5s2 And Bi2rh3s2, Udhara S. Kaluarachchi, Weiwei Xie, Qisheng Lin, Valentin Taufour, Sergey L. Bud'ko, Gordon J. Miller, Paul C. Canfield

Ames Laboratory Publications

Single crystals of Bi2Rh3S2 and Bi2Rh3.5S2 were synthesized by solution growth, and the crystal structures and thermodynamic and transport properties of both compounds were studied. In the case ofBi2Rh3S2, a structural first-order transition at around 165 K is identified by single-crystal diffraction experiments, with clear signatures visible in resistivity, magnetization, and specific heat data. No superconducting transition for Bi2Rh3S2 was observed down to 0.5 K. In contrast, no structural phase transition at high temperature was observed for Bi2Rh3.5S2; however, bulk superconductivity with a critical temperature, Tc≈1.7 K, was observed. The Sommerfeld coefficient γ and the ...


Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, And Size Effect, Teck L. Tan, Lin-Lin Wang, Jia Zhang, Duane D. Johnson, Kewu Bai Mar 2015

Platinum Nanoparticle During Electrochemical Hydrogen Evolution: Adsorbate Distribution, Active Reaction Species, And Size Effect, Teck L. Tan, Lin-Lin Wang, Jia Zhang, Duane D. Johnson, Kewu Bai

Ames Laboratory Publications

For small Pt nanoparticles (NPs), catalytic activity is, as observed, adversely affected by size in the 1–3 nm range. We elucidate, via first-principles-based thermodynamics, the operation H* distribution and cyclic voltammetry (CV) during the hydrogen evolution reaction (HER) across the electrochemical potential, including the underpotential region (U ≤ 0) that is difficult to assess in experiment. We consider multiple adsorption sites on a 1 nm Pt NP model and show that the characteristic CV peaks from different H* species correspond well to experiment. We next quantify the activity contribution from each H* species to explain the adverse effect of size ...


Neutron-Scattering Measurements Of Spin Excitations In Lafeaso And Ba(Fe0.953co0.047)2as2: Evidence For A Sharp Enhancement Of Spin Fluctuations By Nematic Order, Qiang Zhang, Rafael M. Fernandes, Jagat Lamsal, Jiaqiang Yan, Songxue Chi, Gregory S. Tucker, Daniel K. Pratt, Jeffrey W. Lynn, R. William Mccallum, Paul C. Canfield, Thomas A. Lograsso, Alan I. Goldman, David Vaknin, Robert J. Mcqueeney Feb 2015

Neutron-Scattering Measurements Of Spin Excitations In Lafeaso And Ba(Fe0.953co0.047)2as2: Evidence For A Sharp Enhancement Of Spin Fluctuations By Nematic Order, Qiang Zhang, Rafael M. Fernandes, Jagat Lamsal, Jiaqiang Yan, Songxue Chi, Gregory S. Tucker, Daniel K. Pratt, Jeffrey W. Lynn, R. William Mccallum, Paul C. Canfield, Thomas A. Lograsso, Alan I. Goldman, David Vaknin, Robert J. Mcqueeney

Ames Laboratory Publications

Inelastic neutron scattering is employed to investigate the impact of electronic nematic order on the magnetic spectra of LaFeAsO and Ba(Fe0.953Co0.047)2As2. These materials are ideal to study the paramagnetic-nematic state, since the nematic order, signaled by the tetragonal-to-orthorhombic transition at TS, sets in well above the stripe antiferromagnetic ordering at TN. We find that the temperature-dependent dynamic susceptibility displays an anomaly at TS followed by a sharp enhancement in the spin-spin correlation length, revealing a strong feedback effect of nematic order on the low-energy magnetic spectrum. Our findings can be consistently described by a model that ...


Nudged-Elastic Band Method With Two Climbing Images: Finding Transition States In Complex Energy Landscapes, Nikolai A. Zarkevich, Duane D. Johnson Jan 2015

Nudged-Elastic Band Method With Two Climbing Images: Finding Transition States In Complex Energy Landscapes, Nikolai A. Zarkevich, Duane D. Johnson

Ames Laboratory Publications

The nudged-elastic band (NEB) method is modified with concomitant two climbing images (C2-NEB) to find a transition state (TS) in complex energy landscapes, such as those with a serpentine minimal energy path (MEP). If a single climbing image (C1-NEB) successfully finds the TS, then C2-NEB finds it too. However, improved stability of C2-NEB makes it suitable for more complex cases, where C1-NEB misses the TS because the MEP and NEB directions near the saddle point are different. Generally, C2-NEB not only finds the TS, but also guarantees, by construction, that the climbing images approach it from the opposite sides along ...