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Articles 1 - 9 of 9

Full-Text Articles in Physics

Low-Energy Planar Magnetic Defects In Bafe2as2: Nanotwins, Twins, Antiphase, And Domain Boundaries, Suffian N. Khan, Aftab Alam, Duane D. Johnson Nov 2013

Low-Energy Planar Magnetic Defects In Bafe2as2: Nanotwins, Twins, Antiphase, And Domain Boundaries, Suffian N. Khan, Aftab Alam, Duane D. Johnson

Ames Laboratory Publications

In BaFe2As2, structural and magnetic planar defects begin to proliferate below the structural phase transition, affecting descriptions of magnetism and superconductivity. We study, using density-functional theory, the stability and magnetic properties of competing antiphase and domain boundaries, twins and isolated nanotwins (twin nuclei), and spin excitations proposed and/or observed. These nanoscale defects have a very low surface energy (22–210 m Jm−2), with twins favorable to the mesoscale. Defects exhibit smaller moments confined near their boundaries—making a uniform-moment picture inappropriate for long-range magnetic order in real samples. Nanotwins explain features in measured pair distribution functions so should ...


Magnetic Structures And Interplay Between Rare-Earth Ce And Fe Magnetism In Single-Crystal Cefeaso, Qiang Zhang, Wei Tan, Haifeng Li, Jong-Woo Kim, Jiaqiang Yan, R. William Mccallum, Thomas A. Lograsso, Jerel L. Zarestky, Sergey L. Bud’Ko, Robert J. Mcqueeney, David Vaknin Nov 2013

Magnetic Structures And Interplay Between Rare-Earth Ce And Fe Magnetism In Single-Crystal Cefeaso, Qiang Zhang, Wei Tan, Haifeng Li, Jong-Woo Kim, Jiaqiang Yan, R. William Mccallum, Thomas A. Lograsso, Jerel L. Zarestky, Sergey L. Bud’Ko, Robert J. Mcqueeney, David Vaknin

Ames Laboratory Publications

Neutron and synchrotron resonant x-ray magnetic scattering (RXMS) complemented by heat capacity and resistivity measurements reveal the evolution of the magnetic structures of Fe and Ce sublattices in a CeFeAsO single crystal. The RXMS of magnetic reflections at the Ce L-II edge shows a magnetic transition that is specific to the Ce antiferromagnetic long-range ordering at T-Ce approximate to 4 K with short-range Ce ordering above T-Ce, whereas neutron diffraction measurements of a few magnetic reflections indicate a transition at T* approximate to 12 K with an unusual order parameter. Detailed order-parameter measurements on several magnetic reflections by neutrons show ...


Two-Dimensional Magnetic Interactions In Lafeaso, Mehmet Ramazanoglu, J. Lamsal, Gregory S. Tucker, J.-Q. Yan, S. Calder, T. Guidi, T. Perring, R. William Mccallum, Thomas A. Lograsso, Andreas Kreyssig, Robert J. Mcqueeney Apr 2013

Two-Dimensional Magnetic Interactions In Lafeaso, Mehmet Ramazanoglu, J. Lamsal, Gregory S. Tucker, J.-Q. Yan, S. Calder, T. Guidi, T. Perring, R. William Mccallum, Thomas A. Lograsso, Andreas Kreyssig, Robert J. Mcqueeney

Ames Laboratory Publications

Inelastic neutron scattering measurements demonstrate that the magnetic interactions in antiferromagnetic LaFeAsO are two dimensional. Spin-wave velocities within the Fe layer and the magnitude of the spin gap are similar to the AFe2As2 based materials. However, the ratio of interlayer and intralayer exchange is found to be less than ∼10−4 in LaFeAsO, very similar to the cuprates, and ∼100 times smaller than that found in AFe2As2 compounds. The results suggest that the effective dimensionality of the magnetic system is highly variable in the parent compounds of the iron arsenides and weak three-dimensional interactions ...


Upper Critical Field Of High-Quality Single Crystals Of Kfe2as2, Yong Liu, Makariy A. Tanatar, Vladimir G. Kogan, Hyunsoo Kim, Thomas A. Lograsso, Ruslan Prozorov Apr 2013

Upper Critical Field Of High-Quality Single Crystals Of Kfe2as2, Yong Liu, Makariy A. Tanatar, Vladimir G. Kogan, Hyunsoo Kim, Thomas A. Lograsso, Ruslan Prozorov

Ames Laboratory Publications

Measurements of temperature-dependent in-plane resistivity ρ(T) were used to determine the upper critical field and its anisotropy in high-quality single crystals of the stoichiometric iron arsenide superconductor KFe2As2. The crystals were characterized by the residual resistivity ratio ρ(300 K)/ρ(0) up to 3000 and the resistive transition midpoint temperature Tc=3.8 K, significantly higher than in previous studies on the same material. We find increased Hc2(T) for both directions of the magnetic field, which scale with the increased Tc. This unusual linear Hc2(Tc) scaling is not ...


Magnetism-Dependent Phonon Anomaly In Lafeaso Observed Via Inelastic X-Ray Scattering, S. E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William Mccallum, E. E. Alp, Thomas A. Lograsso, Robert J. Mcqueeney, Bruce N. Harmon Mar 2013

Magnetism-Dependent Phonon Anomaly In Lafeaso Observed Via Inelastic X-Ray Scattering, S. E. Hahn, Gregory S. Tucker, J.-Q. Yan, A. H. Said, B. M. Leu, R. William Mccallum, E. E. Alp, Thomas A. Lograsso, Robert J. Mcqueeney, Bruce N. Harmon

Ames Laboratory Publications

The phonon dispersion was measured at room temperature along (0,0,L) in the tetragonal phase of LaFeAsO using inelastic x-ray scattering. Spin-polarized first-principles calculations imposing various types of antiferromagnetic order are in better agreement with the experimental results than nonmagnetic calculations, although the measurements were made well above the magnetic ordering temperature, TN. Splitting observed between two A1g phonon modes at 22 and 26 meV is only reproduced in spin-polarized calculations. Magnetostructural effects similar to those observed in the AFe2As2 (A=Ca,Sr,Ba,Eu) materials are present in LaFeAsO. The inclusion of Fe ...


Native Defects In Tetradymite Bi2(Texse3−X) Topological Insulators, Linlin Wang, Mianliang Huang, Srinivasa Thimmaiah, Aftab Alam, Sergey L. Bud'ko, Adam Kaminski, Thomas A. Lograsso, Paul C. Canfield, Duane D. Johnson Mar 2013

Native Defects In Tetradymite Bi2(Texse3−X) Topological Insulators, Linlin Wang, Mianliang Huang, Srinivasa Thimmaiah, Aftab Alam, Sergey L. Bud'ko, Adam Kaminski, Thomas A. Lograsso, Paul C. Canfield, Duane D. Johnson

Ames Laboratory Publications

Formation energies of native defects in Bi2(TexSe3−x), with comparison to ideal Bi2Te2S, are calculated in density-functional theory to assess transport properties. Bi2Se3 is found to be n type for both Bi- and Se-rich growth conditions, while Bi2Te3 changes fromn to p type going from Te- to Bi-rich conditions, as observed. Bi2Te2Se and Bi2Te2S are generally n type, explaining observed heavily doped n-type behavior in most samples. A (0/−) transition level at 16 meV above valence-band maximum ...


Stability Maps To Predict Anomalous Ductility In B2 Materials, Ruoshi Sun, Duane D. Johnson Mar 2013

Stability Maps To Predict Anomalous Ductility In B2 Materials, Ruoshi Sun, Duane D. Johnson

Ames Laboratory Publications

While most B2 materials are brittle, a new class of B2 (rare-earth) intermetallic compounds is observed to have large ductility. We analytically derive a necessary condition for ductility (dislocation motion) involving ⟨111⟩ versus ⟨001⟩ slip and the relative stability of various planar defects that must form. We present a sufficient condition for antiphase boundary bistability on {11¯0} and {112¯} planes that allows multiple slip systems. From these energy-based criteria, we construct two stability maps for B2 ductility that use only dimensionless ratios of elastic constants and defect energies, calculated via density functional theory. These two conditions fully explain and ...


Site-Preference And Valency For Rare-Earth Sites In (R-Ce)2fe14b Magnets, Aftab Alam, Mahmud Khan, R. William Mccallum, Duane D. Johnson Jan 2013

Site-Preference And Valency For Rare-Earth Sites In (R-Ce)2fe14b Magnets, Aftab Alam, Mahmud Khan, R. William Mccallum, Duane D. Johnson

Ames Laboratory Publications

Rare-earth (R) permanent magnets of R2Fe14B have technological importance due to their high energy products, and they have two R-sites (Wyckoff 4f and 4g, with four-fold multiplicity) that affect chemistry and valence. Designing magnetic behavior and stability via alloying is technologically relevant to reduce critical (expensive) R-content while retaining key properties;cerium, an abundant (cheap) R-element, offers this potential. We calculate magnetic propertiesand Ce site preference in ( R1−xCex) 2Fe14B [R = La,Nd] using density functional theory (DFT)methods—including a DFT + U scheme to treat localized 4f-electrons. Fe moments compare well ...


Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson Jan 2013

Chapter 14 – Evolutionary Algorithms Applied To Electronic-Structure Informatics: Accelerated Materials Design Using Data Discovery Vs. Data Searching, Duane D. Johnson

Ames Laboratory Publications

We exemplify and propose extending the use of genetic programs (GPs) – a genetic algorithm (GA) that evolves computer programs via mechanisms similar to genetics and natural selection – to symbolically regress key functional relationships between materials data, especially from electronic structure. GPs can extract structure–property relations or enable simulations across multiple scales of time and/or length. Uniquely, GP-based regression permits “data discovery” – finding relevant data and/or extracting correlations (data reduction/data mining) – in contrast to searching for what you know, or you think you know (intuition). First, catalysis-related materials correlations are discussed, where simple electronic-structure-based rules are revealed ...