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

Abstract

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.

Authors:
; ; ;
Publication Date:
Research Org.:
West Virginia Univ., Morgantown, WV (United States)
Sponsoring Org.:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22); National Science Foundation (NSF)
OSTI Identifier:
1593937
Alternate Identifier(s):
OSTI ID: 1421883
Grant/Contract Number:  
SC0016176
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 97; Journal Issue: 5; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE

Citation Formats

Singh, Sobhit, Valencia-Jaime, Irais, Pavlic, Olivia, and Romero, Aldo H. Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling. United States: N. p., 2018. Web. doi:10.1103/PhysRevB.97.054108.
Singh, Sobhit, Valencia-Jaime, Irais, Pavlic, Olivia, & Romero, Aldo H. Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling. United States. doi:10.1103/PhysRevB.97.054108.
Singh, Sobhit, Valencia-Jaime, Irais, Pavlic, Olivia, and Romero, Aldo H. Tue . "Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling". United States. doi:10.1103/PhysRevB.97.054108. https://www.osti.gov/servlets/purl/1593937.
@article{osti_1593937,
title = {Elastic, mechanical, and thermodynamic properties of Bi-Sb binaries: Effect of spin-orbit coupling},
author = {Singh, Sobhit and Valencia-Jaime, Irais and Pavlic, Olivia and Romero, Aldo H.},
abstractNote = {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 BixSb1-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 BixSb1-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.},
doi = {10.1103/PhysRevB.97.054108},
journal = {Physical Review B},
number = 5,
volume = 97,
place = {United States},
year = {2018},
month = {2}
}

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