期刊
PHYSICAL REVIEW B
卷 97, 期 5, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.97.054108
关键词
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资金
- National Science Foundation [OCI-1053575]
- Texas Advances Computer Center (TACC) at West Virginia University (WVU)
- Super Computing Systems (Spruce and Mountaineer) at West Virginia University (WVU)
- National Science Foundation (NSF) DMREF-NSF Project [1434897]
- U.S. Department of Energy Project [DE-SC0016176]
- Jefimenko Fellowship at WVU
- Robert T. Bruhn Research Award at WVU
- WVU Foundation Distinguished Doctoral Scholarship at WVU
- Bridges supercomputer at Pittsburgh Supercomputer Center at West Virginia University (WVU)
- U.S. Department of Energy (DOE) [DE-SC0016176] Funding Source: U.S. Department of Energy (DOE)
- Direct For Mathematical & Physical Scien [1434897] Funding Source: National Science Foundation
- Division Of Materials Research [1434897] Funding Source: National Science Foundation
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.
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