Showing 2017 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2017

Ternary Bismuthide SrPtBi2: Computation and Experiment in Synergism to Explore Solid-State Materials

Xin Gui, Xin Zhao, Zuzanna Sobczak +4

A combination of theoretical calculation and the experimental synthesis to explore the new ternary compound is demonstrated in the Sr-Pt-Bi system. Since Pt-Bi is considered as a n…

cond-mat.mtrl-sci2017★ 65 cited

Magnetoresistance in YBi and LuBi semimetals due to nearly perfect carrier compensation

Orest Pavlosiuk, Przemysław Swatek, Dariusz Kaczorowski +1

Monobismuthides of yttrium and lutetium are shown as new representatives of materials which exhibit extreme magnetoresistance and magnetic-field-induced resistivity plateau. At low…

cond-mat.mtrl-sci2017★ 24 cited

Nucleation of stoichiometric compounds from liquid: the role of the kinetic factor

H. Song, Y. Sun, F. Zhang +3

While the role of the free energy barrier during nucleation is a text-book subject the importance of the kinetic factor is frequently underestimated. We obtained both quantities fr…

cond-mat.mtrl-sci2017★ 39 cited

FeRh groundstate and martensitic transformation

Nikolai A. Zarkevich, Duane D. Johnson

Cubic B2 FeRh exhibits a metamagnetic transition [(111) antiferromagnet (AFM) to ferromagnet (FM)] around 353 K and remains structurally stable at higher temperatures. However, the…

cond-mat.mtrl-sci2017★ 74 cited

Ta-Nb-Mo-W refractory high-entropy alloys: anomalous ordering behavior and its intriguing electronic origin

Prashant Singh, A. V. Smirnov, Duane D. Johnson

From electronic-structure-based thermodynamic linear-response, we establish chemical ordering behavior in complex solid solutions versus how Gibbs' space is traversed -- applying i…

cond-mat.mtrl-sci2017★ 62 cited

Elastic and electronic tuning of magnetoresistance in MoTe

Junjie Yang, Jonathan Colen, Jun Liu +3

Quasi-two dimensional transition metal dichalcogenides (TMD) exhibit dramatic properties that may transform electronic and photonic devices. We report on how the anomalously large…

cond-mat.mtrl-sci2017★ 85 cited

Design of high-strength refractory complex solid-solution alloys

Prashant Singh, Aayush Sharma, Andrei V. Smirnov +4

Nickel-based superalloys and near-equiatomic high-entropy alloys containing Molybdenum are known for higher temperature strength and corrosion resistance. Yet, complex solid-soluti…

cond-mat.mtrl-sci2017★ 70 cited

Overcoming the time limitation in Molecular Dynamics simulation of crystal nucleation: a persistent-embryo approach

Yang Sun, Huajing Song, Feng Zhang +5

The crystal nucleation from liquid in most cases is too rare to be accessed within the limited timescales of the conventional molecular dynamics (MD) simulation. Here, we developed…

cond-mat.mtrl-sci2017★ 37 cited

Superelasticity and Cryogenic Linear Shape Memory Effects of CaFe2As2

John T. Sypek, Hang Yu, Keith J. Dusoe +8

Shape memory materials have the ability to recover their original shape after a significant amount of deformation when they are subjected to certain stimuli, for instance, heat or…

cond-mat.mtrl-sci2017★ 38 cited

Simulation of alnico coercivity

Liqin Ke, Ralph Skomski, Todd D. Hoffmann +6

Micromagnetic simulations of alnico show substantial deviations from Stoner-Wohlfarth behavior due to the unique size and spatial distribution of the rod-like Fe-Co phase formed du…

cond-mat.mtrl-sci2017★ 11 cited

Anomalous random correlations of force constants on the lattice dynamical properties of disordered Au-Fe alloys

Jiban Kangsabanik, Rajiv K. Chouhan, D. D. Johnson +1

Au-Fe alloys are of immense interest due to their biocompatibility, anomalous hall conductivity, and applications in various medical treatment. However, irrespective of the method…

cond-mat.mtrl-sci2017

Growth and characterization of BaZnGa

Na Hyun Jo, Qisheng Lin, Manh Cuong Nguyen +12

We report the growth, structure and characterization of BaZnGa, identifying it as the sole known ternary compound in the Ba-Zn-Ga system. Single crystals of BaZnGa can be grown out…

cond-mat.mtrl-sci2017★ 4 cited

On magnetic structure of CuFe2Ge2: constrains from the 57Fe Mossbauer spectroscopy

Sergey L. Bud'ko, Na Hyun Jo, Savannah S. Downing +1

57Fe Mossbauer spectroscopy measurements were performed on a powdered CuFe2Ge2 sample that orders antiferromagnetically at ~ 175 K. Whereas a paramagnetic doublet was observed abov…

cond-mat.mtrl-sci2017★ 36 cited

Magnetocrystalline anisotropy in YCo5 and LaCo5: A choice of correlation parameters and the relativistic effects

Manh Cuong Nguyen, Yongxin Yao, Cai-Zhuang Wang +2

The dependence of the magnetocrystalline anisotropy energy (MAE) of MCo5 (M = Y, La) on the Coulomb correlations and strength of spin orbit (SO) interaction within the GGA + U sche…

cond-mat.mtrl-sci2017★ 40 cited

Passing Waves from Atomistic to Continuum

Xiang Chen, Adrian Diaz, Liming Xiong +2

Progress in the development of coupled atomistic-continuum methods for simulations of critical dynamic material behavior has been hampered by a spurious wave reflection problem at…

cond-mat.mtrl-sci2017★ 51 cited

Electronic structure of RSb (R = Y, Ce, Gd, Dy, Ho, Tm, Lu) studied by angle-resolved photoemission spectroscopy

Yun Wu, Yongbin Lee, Tai Kong +6

We use high resolution angle-resolved photoemission spectroscopy (ARPES) and electronic structure calculations to study the electronic properties of rare-earth monoantimonides RSb…

cond-mat.mtrl-sci2017★ 118 cited

Electronic, transport and optical properties of monolayer and GeSe: A first-principles study

Yuanfeng Xu, Hao Zhang, Hezhu Shao +6

The extraordinary properties and the novel applications of black phosphorene induce the research interest on the monolayer group-IV monochalcogenides. Here using the first-principl…

cond-mat.mtrl-sci2017★ 76 cited

Optimization of the Crystal Growth of the Superconductor CaKFeAs from Solution in the FeAs-CaFeAs-KFeAs System

W. R. Meier, T. Kong, S. L. Bud'ko +1

Measurements of the anisotropic properties of single crystals play a crucial role in probing the physics of new materials. Determining a growth protocol that yields suitable high-q…

cond-mat.mtrl-sci2017★ 14 cited

Better band gaps for wide-gap semiconductors from a locally corrected exchange-correlation potential that nearly eliminates self-interaction errors

Prashant Singh, Manoj K. Harbola, Duane D. Johnson

This work constitutes a comprehensive and improved account of electronic-structure and mechanical properties of silicon-nitride (Si3N4) polymorphs via van Leeuwen and Baerends (LB)…

cond-mat.mtrl-sci2017★ 12 cited

Structures, phase transitions, and magnetic properties of Co3Si from first-principles calculations

Xin Zhao, Shu Yu, Shunqing Wu +3

Co3Si was recently reported to exhibit remarkable magnetic properties in the nanoparticle form [Appl. Phys. Lett. 108, 152406 (2016)], yet better understanding of this material is…

cond-mat.mtrl-sci2017★ 28 cited

Phonon-Induced Topological Transition to a Type-II Weyl Semimetal

Lin-Lin Wang, Na Hyun Jo, Yun Wu +4

Given the importance of crystal symmetry for the emergence of topological quantum states, we have studied, as exemplified in NbNiTe2, the interplay of crystal symmetry, atomic disp…

cond-mat.mtrl-sci2017★ 26 cited

Reliable thermodynamic estimators for screening multicaloric materials

Nikolai A. Zarkevich, Duane D. Johnson

Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping device…

cond-mat.mtrl-sci2017★ 36 cited

Three-dimensionality of the bulk electronic structure in WTe2

Yun Wu, Na Hyun Jo, Daixiang Mou +4

We use temperature- and field-dependent resistivity measurements [Shubnikov--de Haas (SdH) quantum oscillations] and ultrahigh resolution, tunable, vacuum ultraviolet (VUV) laser-b…

cond-mat.mtrl-sci2017★ 232 cited

Liquid-like thermal conduction in a crystalline solid

B. Li, Y. Kawakita, Q. Zhang +14

A solid conducts heat through both transverse and longitudinal acoustic phonons, but a liquid employs only longitudinal vibrations. Here, we report that the crystalline solid AgCrS…