Physics Commons^™

Rotational Quenching Of Hd Induced By Collisions With H2 Molecules, Yier Wan, Nadulvalath Balakrishnan, B. H. Yang, R. C. Forrey, P. C. Stancil

Chemistry and Biochemistry Faculty Research

Rate coefficients for rotational transitions in HD induced by H2 impact for rotational levels of HD j ≤ 8 and temperatures 10 K ≤ T ≤ 5000 K are reported. The quantum mechanical close-coupling (CC) method and the coupled-states (CS) decoupling approximation are used to obtain the cross-sections employing the most recent highly accurate H2–H2 potential energy surface (PES). Our results are in good agreement with previous calculations for low-lying rotational transitions The cooling efficiency of HD compared with H2 and astrophysical applications are briefly discussed.

How Bright Are Fast Optical Bursts Associated With Fast Radio Bursts?, Yuan-Pei Yang, Bing Zhang, Jian-Yan Wei

Physics & Astronomy Faculty Research

The origin of fast radio bursts (FRBs) is still unknown. Multiwavelength observations during or shortly after the FRB phase would be essential to identify the counterpart of an FRB and to constrain its progenitor and environment. In this work, we investigate the brightness of the “fast optical bursts” (FOBs) associated with FRBs and the prospects of detecting them. We investigate several inverse Compton (IC) scattering processes that might produce an FOB, including both the one-zone and two-zone models. We also investigate the extension of the same mechanism of FRB emission to the optical band. We find that a detectable FOB …

The Purported Square Ice In Bilayer Graphene In A Nanoscale, Monolayer Object, Tod A. Pascal, Craig P. Schwartz, Keith V. Lawler, David Prendergast

Chemistry and Biochemistry Faculty Research

The phase diagram of water is complex, and interfacial effects can stabilize unusual structures at the nanoscale. Here, we employ bond order accelerated molecular dynamics simulations to show that upon encapsulation within bilayer graphene, water can spontaneously adopt a two-dimensional (monomolecular) layer of “square ice” at ambient conditions, instead of an encapsulated water droplet. Free energy calculations show that this motif is thermodynamically stable up to diameters of approximately 15 nm due to enhanced hydrogen bonding and favorable binding to the graphene sheets. Entropic losses due to solidification and reduced graphene–graphene binding enthalpy are opposing thermodynamic forces that conspire to …

Superconductivity In The Van Der Waals Layered Compound Ps2, Yan-Ling Li, Elissaios Stavrou, Qiang Zhu, Samantha M. Clarke, Yunguo Li, Hong-Mei Huang

Physics & Astronomy Faculty Research

van der Waals (vdW) layered compounds provided a fruitful research platform for the realization of superconductivity. However, a vdW layered superconductor with a high transition temperature (Tc) at ambient conditions is still rare. Here, using variable-composition evolutionary structure predictions, we systematically explored the stable compounds in the P-S system up to 20 GPa. Opposed to the complex stoichiometries at ambient conditions, only one compound, PS2, is predicted to be thermodynamically stable above 8 GPa. Strikingly, PS2 is a vdW layered material isostructural to 3R−MoS2 exhibiting a predicted Tc of around 11 K at ambient pressure, both in the bulk and …

Magnetic Borophenes From An Evolutionary Search, Meng-Hong Zhu, Xiao-Ji Weng, Guoying Gao, Shuai Dong, Ling-Fang Lin, Wei-Hua Wang, Qiang Zhu, Artem R. Oganov, Xiao Dong, Yongjun Tian, Xiang-Feng Zhou, Hui-Tian Wang

Physics & Astronomy Faculty Research

A computational methodology based on ab initio evolutionary algorithms and spin-polarized density functional theory was developed to predict two-dimensional magnetic materials. Its application to a model system borophene reveals an unexpected rich magnetism and polymorphism. A metastable borophene with nonzero thickness is an antiferromagnetic semiconductor from first-principles calculations, and can be further tuned into a half-metal by finite electron doping. In this borophene, the buckling and coupling among three atomic layers are not only responsible for magnetism, but also result in an out-of-plane negative Poisson's ratio under uniaxial tension, making it the first elemental material possessing auxetic and magnetic properties …

Kondo Signatures Of A Quantum Magnetic Impurity In Topological Superconductors, Rui Wang, Wei-Yi Su, Jian-Xin Zhu, Chin-Sen Ting, Hai Li, Changfeng Chen, Baigeng Wang, Xiaoqun Wang

Physics & Astronomy Faculty Research

We study the Kondo physics of a quantum magnetic impurity in two-dimensional topological superconductors (TSCs), either intrinsic or induced on the surface of a bulk topological insulator, using a numerical renormalization group technique. We show that, despite sharing the p+ip pairing symmetry, intrinsic and extrinsic TSCs host different physical processes that produce distinct Kondo signatures. Extrinsic TSCs harbor an unusual screening mechanism involving both electron and orbital degrees of freedom that produces rich and prominent Kondo phenomena, especially an intriguing pseudospin Kondo singlet state in the superconducting gap and a spatially anisotropic spin correlation. In sharp contrast, intrinsic TSCs support …

Fluorine Chemistry At Extreme Conditions: Possible Synthesis Of Hgf4, Michael G. Pravica, Sarah Schyck, Blake Harris, Petrika Cifligu, Eunja Kim, Brant Billinghurst

Physics & Astronomy Faculty Research

By irradiating a pressurized mixture of a fluorine-bearing compound (XeF2XeF2) and HgF2HgF2 with synchrotron hard x-rays ... (See full text for complete abstract)

Ternary Inorganic Electrides With Mixed Bonding, Junjie Wang, Qiang Zhu, Zhenhai Wang, Hideo Hosono

Physics & Astronomy Faculty Research

A high-throughput screening based on first-principles calculations was performed to search for new ternary inorganic electrides. From the available materials database, we identified three new thermodynamically stable materials (Li12Mg3Si4, NaBa2O, and Ca5Ga2N4) as potential electrides made by main group elements, in addition to the well known mayenite based electride (C12A7:e−). Different from those conventional inorganic electrides in which the excess electrons play only the role of anions, the three new materials, resembling the electrides found in simple metals under high pressure, possess mixed ionic and metallic bonding. The interplay between two competing mechanisms, together with the different crystal packing motifs, …

A Loud Quasi-Periodic Oscillation After A Atar Is Disrupted By A Massive Black Hole, Dheeraj R. Pasham, Ronald A. Remillard, P. Chris Fragile, Alessia Franchini, Nicholas C. Stone, Giuseppe Lodato, Jeroen Homan, Deepto Chakrabarty, Frederick K. Baganoff, James F. Steiner, Eric R. Coughlin, Nishanth R. Pasham

Physics & Astronomy Faculty Research

The tidal forces close to massive black holes can rip apart stars that come too close to them. As the resulting stellar debris spirals toward the black hole, the debris heats up and emits x-rays. We report observations of a stable 131-second x-ray quasi-periodic oscillation from the tidal disruption event ASASSN-14li. Assuming the black hole mass indicated by host galaxy scaling relations, these observations imply that the periodicity originates from close to the event horizon and that the black hole is rapidly spinning. Our findings demonstrate that tidal disruption events can generate quasi-periodic oscillations that encode information about the physical …

Cob6 Monolayer: A Robust Two-Dimensional Ferromagnet, Xiao Tang, Weiguo Sun, Yuantong Gu, Cheng Lu, Liangzhi Kou, Changfeng Chen

Physics & Astronomy Faculty Research

Two-dimensional (2D) magnetic materials are essential to developing high-performance spintronic devices. Recent experimental discoveries of several atomic thin 2D ferromagnetic materials have stimulated great interest in further exploring this fascinating class of materials. Here, combining an advanced crystal structure search method and extensive first-principles energetic and dynamic calculations, we have identified a planar CoB6 monolayer as a stable 2D ferromagnet. We show that the ferromagnetic ground state of the CoB6 monolayer remains robust in the ambient environment, and the magnetic stability and moment can be remarkably enhanced and tuned by external strain. Moreover, we propose feasible synthesis routes for the …

First-Principles Investigation Of Sc-Iii/Iv Under High Pressure, Sheng-Cai Zhu, Xiao-Zhi Yan, Scott Fredericks, Yan-Ling Li, Qiang Zhu

Physics & Astronomy Faculty Research

Using an ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation of the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction successfully reproduced several allotropes which have been reported in the literature, including the Sc-I, Sc-II, and Sc-V. Moreover, we observed a series of energetically degenerate and geometrically similar structures at 110–195 GPa, which can partly explain the experimental observations regarding the unsolved phases III and IV reported by Y. Akahama et al. [Phys. Rev. Lett. 94, 195503 (2005)]. A detailed comparison of the powder x-ray diffraction …

First Observation Of P-Odd Gamma Asymmetry In Polarized Neutron Capture On Hydrogen, D. Blyth, J. Fry, N. Fomin, R. Alarcon, L. Alonzi, E. Askanazi, S. Baeßler, S. Balascuta, L. Barrón-Palos, Alex Barzilov, J. D. Bowman, N. Birge, J. R. Calarco, T. E. Chupp, V. Cianciolo, C. E. Coppola, C. B. Crawford, K. Craycraft, D. Evans, C. Fieseler, E. Frlež, I. Garishvili, M. T. W. Gericke, R. C. Gillis, K. B. Grammer, G. L. Greene, J. Hall, J. Hamblen, C. Hayes, E. B. Iverson, M. L. Kabir

Mechanical Engineering Faculty Research

We report the first observation of the parity-violating gamma-ray asymmetry A(gamma)(np) in neutron-proton capture using polarized cold neutrons incident on a liquid parahydrogen target at the Spallation Neutron Source at Oak Ridge National Laboratory. A(gamma)(np) isolates the Delta I = 1, S-3(1)-> P-3(1) component of the weak nucleon-nucleon interaction, which is dominated by pion exchange and can be directly related to a single coupling constant in either the DDH meson exchange model or pionless effective field theory… See full text for full abstract.

Rare Helium-Bearing Compound Feo2he Stabilized At Deep-Earth Conditions, Jurong Zhang, Jian Lv, Hefei Li, Xiaolei Feng, Cheng Lu, Simon A. T. Redferm, Hanyu Liu, Changfeng Chen, Yanming Ma

Physics & Astronomy Faculty Research

There is compelling geochemical evidence for primordial helium trapped in Earth’s lower mantle, but the origin and nature of the helium source remain elusive due to scarce knowledge on viable helium-bearing compounds that are extremely rare. Here we explore materials physics underlying this prominent challenge. Our structure searches in conjunction with first-principles energetic and thermodynamic calculations uncover a remarkable helium-bearing compound FeO2He at high pressure-temperature conditions relevant to the core-mantle boundary. Calculated sound velocities consistent with seismic data validate FeO2He as a feasible constituent in ultralow velocity zones at the lowermost mantle. These mutually corroborating findings establish the first and …

Boron Oxides Under Pressure: Prediction Of The Hardest Oxides, Huafeng Dong, Artem R. Oganov, Vadim V. Brazhkin, Qinggao Wang, Jin Zhang, M. Mahdi Davari Esfahani, Xiang-Feng Zhou, Fugen Wu, Qiang Zhu

Physics & Astronomy Faculty Research

We search for stable compounds of boron and oxygen at pressures from 0 to 500 GPa using the ab initio evolutionary algorithm uspex. Only two stable stoichiometries of boron oxides, namely, B6O and B2O3, are found to be stable, in good agreement with experiment. A hitherto unknown phase of B6O at ambient pressure, Cmcm−B6O, has recently been predicted by us and observed experimentally. For B2O3, we predict three previously unknown stable high-pressure phases—two of these (Cmc21 and P212121) are dynamically and mechanically stable at ambient pressure, and should be quenchable to ambient conditions. Their predicted hardnesses, reaching 33–35 GPa, make …

Pressure Effect On The Antiferromagnetic Compound Ce2ni3ge5, Jun Gouchi, Yuki Nakamura, Miho Nakashima, Tasushi Amako, Ravhi Kumar, Yoshiya Uwatoko

Physics & Astronomy Faculty Research

In this study, the electrical resistivity and magnetization of a single crystal of Ce2Ni3Ge5 heavy fermion compound were performed under pressure. The resistivity and magnetization showed two antiferromagnetic transitions at ambient pressure. On applying pressure, the transitions merged at 1 GPa. At higher pressures, the antiferromagnetic transition temperature decreases, and disappears. It is suggesting that the critical pressure of Ce2Ni3Ge5 was 4.1 GPa.

Computational Discovery Of A New Rhombohedral Diamond Phase, Zhen-Zhen Li, Jian-Tao Wang, Hiroshi Mizuseki, Changfeng Chen

Physics & Astronomy Faculty Research

We identify by first-principles calculations a new diamond phase in R¯3c (D63d) symmetry, which has a 16-atom rhombohedral primitive cell, thus termed R16 carbon. This rhombohedral diamond comprises a characteristic all-sp3 six-membered-ring bonding network, and it is energetically more stable than previously identified diamondlike six-membered-ring bonded BC8 and BC12 carbon phases. A phonon mode analysis verifies the dynamic structural stability of R16 carbon, and electronic band calculations reveal that it is an insulator with a direct band gap of 4.45 eV. Simulated x-ray diffraction patterns provide an excellent match to recently reported distinct diffraction peaks found in milled fullerene soot, …

Unraveling The Stereodynamics Of Cold Controlled Hd−H2 Collisions, James F. E. Croft, Naduvalath Balakrishnan, Meng Huang, Hua Guo

Chemistry and Biochemistry Faculty Research

Measuring inelastic rates with partial-wave resolution requires temperatures close to a Kelvin or below, even for the lightest molecule. In a recent experiment, Perreault, Mukherjee, and Zare [Nat. Chem. 10, 561 (2018).] studied collisional relaxation of excited HD molecules in the v=1, j=2 state by para- and ortho-H2 at a temperature of about 1 K, extracting the angular distribution of scattered HD in the v=1, j=0 state. By state preparation of the HD molecules, control of the angular distribution of scattered HD was demonstrated. Here, we report a first-principles simulation of that experiment which enables us to attribute the main …

Multiferroic And Ferroic Topological Order In Ligand-Functionalized Germanene And Arsenene, Liangzhi Kou, Yandong Ma, Ting Liao, Aijun Du, Changfeng Chen

Physics & Astronomy Faculty Research

Two-dimensional (2D) materials that exhibit ferroelectric, ferromagnetic, or topological order have been a major focal topic of nanomaterials research in recent years. The latest efforts in this field explore 2D quantum materials that host multiferroic or concurrent ferroic and topological order. We present a computational discovery of multiferroic state with coexisting ferroelectric and ferromagnetic order in recently synthesized CH2OCH3-functionalized germanene. We show that an electric-field-induced rotation of the ligand CH2OCH3 molecule can serve as the driving mechanism to switch the electric polarization of the ligand molecule, while unpassivated Ge p(z) orbits generate ferromagnetism. Our study also reveals coexisting ferroelectric and …

Unraveling The Structure And Bonding Evolution Of The Newly Discovered Iron Oxide Feo2, Cheng Lu, Maximilian Amsler, Changfeng Chen

Physics & Astronomy Faculty Research

Recently reported synthesis of FeO2 at high pressure has stimulated great interest in exploring this new iron oxide and elucidating its properties. Here, we present a systematic computational study of crystal structure, chemical bonding, and sound velocity of FeO2 in a wide range of pressure. Our results establish thermodynamic stability of the experimentally observed pyrite phase (P-phase) of FeO2 at pressures above 74 GPa and unveil two metastable FeO2 phases in Pbcn and P4(2)/mnm symmetry at lower pressures. Simulated x-ray diffraction (XRD) spectra of Pbcn and P4(2)/mnm FeO2 match well with measured XRD data of the decompression products of P-phase …

Topological Nodal Line Semimetal In An Orthorhombic Graphene Network Structure, Jian-Tao Wang, Changfeng Chen, Yoshiyuki Kawazoe

Physics & Astronomy Faculty Research

Topological semimetals are a fascinating class of quantum materials that possess extraordinary electronic and transport properties. These materials have attracted great interest in recent years for their fundamental significance and potential device applications. Currently a major focus in this research field is to theoretically explore and predict and experimentally verify and realize material systems that exhibit a rich variety of topological semimetallic behavior, which would allow a comprehensive characterization of the intriguing properties and a full understanding of the underlying mechanisms. In this paper, we report on ab initio calculations that identify a carbon allotrope with simple orthorhombic crystal structure …

Reply To 'Anisotropy Governs Strain Stiffening In Nanotwinned-Materials', Bing Li, Hong Sun, Changfeng Chen

Physics & Astronomy Faculty Research

No abstract provided.

Predicting The Ground-State Structure Of Sodium Boride, Xin-Ling He, Xiao Dong, Quansheng Wu, Zhisheng Zhao, Qiang Zhu, Artem R. Oganov, Yongjun Tian, Dongli Yu, Xiang-Feng Zhou, Hui-Tian Wang

Physics & Astronomy Faculty Research

Binary borides has been a subject of extensive research. However, the exact compositions and crystal structures of sodium borides remained controversial. Here, using the ab initio variable-composition evolutionary algorithm, a new stable Na2B30 with I212121 symmetry (I212121-Na2B30) is found, which is -7.38meV/atom lower in energy than the Imma-Na2B30 structure reported by experimentalists. Interestingly, the Imma-Na2B30 structure is predicted to be a topological nodal line semimetal, which may result in superior electronic transport. In contrast, I212121-Na2B30 is an ultrahard semiconductor with an unprecedented open-framework structure, whose interstitial helical boron sublattice enhances its hardness and energetic stability.

Two-Dimensional Ferroelectric Topological Insulators In Functionalized Atomically Thin Bismuth Layers, Liangzhi Kou, Huixia Fu, Yandong Ma, Binghai Yan, Ting Liao, Aijun Du, Changfeng F. Chen

Physics & Astronomy Faculty Research

We introduce a class of two-dimensional (2D) materials that possess coexisting ferroelectric and topologically insulating orders. Such ferroelectric topological insulators (FETIs) occur in noncentrosymmetric atomic layer structures with strong spin-orbit coupling (SOC). We showcase a prototype 2D FETI in an atomically thin bismuth layer functionalized by CH2OH, which exhibits a large ferroelectric polarization that is switchable by a ligand molecule rotation mechanism and a strong SOC that drives a band inversion leading to the topologically insulating state. An external electric field that switches the ferroelectric polarization also tunes the spin texture in the underlying atomic lattice. Moreover, the functionalized bismuth …

Mcnair Research Journal - Summer 2015, Kelly Abuali, Starr Bailey, Krystal Courtney D. Belmonte, Brittaney Benson-Townsend, Jennifer Bolick, Mihaela A. Ciulei, Ashley Crisp, Daniel N. Erosa, Richard V. Foster, Gisele Braga Goertz, Michael A. Langhardt, Kara Osborne, Julienne Jochel Paraiso, Shawn M. Rosen, Bella V. Smith, Jeevake Attapattu, Ernesto H. Bedoy, Michael G. Curtis, Wanda Inthavong, Marielle Leo, Primrose Martin, Tamieka Meadows, Rosa Perez, Jessica Recarey, Shea Silver, Linda Tompkins

McNair Journal

Journal articles based on research conducted by undergraduate students in the McNair Scholars Program

Table of Contents

Biography of Dr. Ronald E. McNair

Statements:

Dr. Neal J. Smatresk, UNLV President

Dr. Juanita P. Fain, Vice President of Student Affairs

Dr. William W. Sullivan, Associate Vice President for Retention and Outreach

Mr. Keith Rogers, Deputy Executive Director of the Center for Academic Enrichment and Outreach

McNair Scholars Institute Staff

Study Of Cuinte2 Quantum Dots Under Extreme Conditions, Howard Yanxon, Ravhi Kumar

McNair Poster Presentations

In recent years, Quantum Dot (QD) materials have attracted considerable interest due to their versatile properties and potential applications in electronics, biology, and optoelectronics, i.e. photovoltaic solar cell materials [1-2].

In 2000, RincÓn et al. reported an extensive study of the bulk material of CuInTe₂ along with its comparison to its ordered defect compounds [3]. The chalcopyrite structure consists of eight atoms per unit cell. This means there are 24 vibrational modes expected for the tetragonal structure. Out of the 24 modes, 21 vibrational modes belong to optical modes, and the other 3 modes are acoustical modes. The irreducible …

Propagation Of Lightning Through Thick Thunderclouds, Isaiah Henry, Dieudonné D. Phanord

McNair Poster Presentations

The phenomenon that is lightning, have sparked the interest of physicists and scientists for centuries. The journey to understanding this phenomenon of high-current electric discharge, can unlock the secret to other lightning related phenomenons. Lightning is a major source of interference in many types of radio communications. The effects of lightning on space crafts, nuclear power plants, and sophisticated military equipment, are problems of increasing concern. The purpose of this research is to study the propagation of lightning through optically thick thunderclouds by applying knowledge of cloud micro-physics, the physics of lightning, diffusion approximations, and an understanding of the scattering …

Epa's Proposed Greenhouse Gas Regulation For Power Plants: How Does It Work And What Will It Mean For Nevada?, Adele C. Morris

Brookings Scholar Lecture Series

In June, the Environmental Protection Agency proposed important new limits on carbon dioxide emissions from existing U.S. power plants. The new regulation is the centerpiece of the Obama Administration’s climate policy. If the controversial rule is finalized as planned next year, it will cover about a third of U.S. greenhouse gas emissions. This lecture will explain the legal, environmental, and economic issues posed by the rule and highlight the important role for states in implementing it. The lecture will also review the implications and options for achieving the emissions target the EPA set for Nevada.

A First-Principles Computational Study Of Structural And Elastic Properties Of Zno, Jeevake Attapattu, Changfeng Chen

McNair Poster Presentations

The purpose of this study is to determine structural and mechanical properties of zinc oxide (ZnO) using first-principles computational methods. ZnO is a semiconductor widely used in many electronic and optical applications. ZnO is also economically and environmentally desirable – first, both the constituent elements are abundant on Earth and therefore inexpensive for large-scale applications; second, it is non- toxic. The most significant contribution of this study is the simulations of the high-pressure phases. These high-pressure simulations are important because the rock salt phase of ZnO obtained at high pressure can be recovered at ambient pressure, and this new structural …

Transparent Actuator Made With Few Layer Graphene Electrode And Dielectric Elastomer, For Variable Focus Lens, Taeseon Hwang, Hyeok-Yong Kwon, Joon-Suk Oh, Jung-Pyo Hong, Seung-Chul Hong, Youngkwan Lee, Hyouk Ryeo Choi, Kwang J. Kim, Mainul Hossain Bhuiya, Jae Do Nam

Mechanical Engineering Faculty Research

A transparent dielectric elastomer actuator driven by few-layer-graphene (FLG) electrode was experimentally investigated. The electrodes were made of graphene, which was dispersed inN-methyl-pyrrolidone. The transparent actuator was fabricated from developed FLG electrodes.The FLG electrode with its sheet resistance of 0.45 kΩ/sq (80 nm thick) was implemented to mask silicone elastomer. The developed FLG-driven actuator exhibited an optical transparency of over 57% at a wavenumber of 600 nm and produced bending displacement performance ranging from 29 to 946 μm as functions of frequency and voltage. The focus variation was clearly demonstrated under actuation to study its application-feasibility in …

Angular And Dynamical Properties In Resonant Inelastic X-Ray Scattering: Case Study Of Chlorine-Containing Molecules, Renaud Guillemin, Wayne C. Stolte, Loic Journel, Stephane Carniato, Maria Novella Piancastelli, Dennis W. Lindle, Marc Simon

Chemistry and Biochemistry Faculty Research

Polarization-dependent resonant inelastic x-ray scattering (RIXS) has been shown to be a probe of molecular-field effects on the electronic structure of isolated molecules. In this experimental analysis we explain the linear dichroism observed in Cl 2p polarized RIXS following Cl 1s excitation of a series of chlorofluoromethanes (CF3Cl, CF2Cl2, CFCl3, and CCl4) as due to molecular-field effects, including singlet-triplet exchange. We present an approach to extract directly the 2p inner-shell electronic state populations from the experimental measurements. Using the angular properties of the measured KV emission we also are able to determine the value of the polarization anisotropy parameter βp …