Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Singh, Sobhit; Valencia-Jaime, Irais; Pavlic, Olivia; Romero, Aldo H.

doi:10.1103/PhysRevB.97.054108

Title: Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

Journal Article · Tue Feb 20 00:00:00 EST 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.054108· OSTI ID:1593937

Singh, Sobhit ^[1]; Valencia-Jaime, Irais ^[2]; Pavlic, Olivia ^[1]; Romero, Aldo H. ^[1]

West Virginia Univ., Morgantown, WV (United States)
Univ. of North Dakota, Grand Forks, ND (United States)

Using first-principles calculations, we systematically study the elastic stiffness constants, mechanical properties, elastic wave velocities, Debye temperature, melting temperature, and specific heat of several thermodynamically stable crystal structures of BixSb_1-x (0 < x < 1) binaries, which are of great interest due to their numerous inherent rich properties, such as thermoelectricity, thermomagnetic cooling, strong spin-orbit coupling (SOC) effects, and topological features in the electronic band structure. We analyze the bulk modulus (B), Young's modulus (E), shear modulus (G), B/G ratio, and Poisson's ratio ($$\nu$$) as a function of the Bi concentration in BixSb_1-x. The effect of SOC on the above-mentioned properties is further investigated. In general, we observe that the SOC effects cause elastic softening in most of the studied structures. Three monoclinic structures of Bi-Sb binaries are found to exhibit significantly large auxetic behavior due to the hingelike geometric structure of bonds. The Debye temperature and the magnitude of the elastic wave velocities monotonically increase with increasing Sb concentration. However, anomalies were observed at very low Sb concentration. We also discuss the specific-heat capacity versus temperature data for all studied binaries. Our theoretical results are in excellent agreement with the existing experimental and theoretical data. The comprehensive understanding of the material properties such as hardness, mechanical strength, melting temperature, propagation of the elastic waves, auxeticity, and heat capacity is vital for practical applications of the studied binaries.

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Research Organization:: West Virginia Univ., Morgantown, WV (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES); National Science Foundation (NSF)

Grant/Contract Number:: SC0016176; OCI-1053575; NSF1434897

OSTI ID:: 1593937

Alternate ID(s):: OSTI ID: 1421883

Journal Information:: Physical Review B, Vol. 97, Issue 5; ISSN 2469-9950

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 72 works

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Title: Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling

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