Insight into Phase Transition, Electronic, Magnetic, Mechanical, and Thermodynamic Properties of TbTe: a DFT Investigation

Journal Article · Sat Dec 15 00:00:00 EST 2018 · Journal of Superconductivity and Novel Magnetism

DOI:https://doi.org/10.1007/S10948-018-4653-4· OSTI ID:22773619

Srivastava, Vipul ^[1]; Sanyal, S. P. ^[2]

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1. NRI Institute of Research and Technology, Department of Physics (India)
2. Barkatullah University, Department of Physics (India)

Theoretical investigation on TbTe for its structural, electronic, magnetic, and thermodynamic stuffs has been carried within density functional theory (DFT) as implemented in WIEN2K code. TbTe was found stable in ferromagnetic phase. The calculated ground-state parameters were found in a good agreement with the experimental data. The compound was found to have a structural stability in cubic B1 (NaCl-type structure) phase, but under the application of high pressure (at 27 GPa), it undergone to B2 (CsCl-type structure) phase of pressure. The second-order elastic constants and mechanical properties like Young’s modulus, Shear modulus, Poisson ratio, Cauchy pressure (C{sub 12}–C{sub 44}), and Pugh’s ratio (B/G) were calculated. The present calculations confirmed the ductile nature of TbTe. Further, the thermodynamic investigations have been carried using quasi-harmonic Debye approximation. We have calculated the pressure and temperature dependence of Debye temperature (𝜃{sub D}), bulk modulus (B), thermal expansion (α), heat capacities (C{sub V}), and entropy (S) in the temperature range of 0 to 1000 K and pressure range of 0 to 25 GPa.

• OSTI ID: 22773619
• Journal Information: Journal of Superconductivity and Novel Magnetism, Vol. 31, Issue 12; Other Information: Copyright (c) 2018 Springer Science+Business Media, LLC, part of Springer Nature; http://www.springer-ny.com; Country of input: International Atomic Energy Agency (IAEA); ISSN 1557-1939
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
CESIUM CHLORIDES
DEBYE TEMPERATURE
DENSITY FUNCTIONAL METHOD
ELECTRONIC STRUCTURE
ENTROPY
EXPERIMENTAL DATA
GROUND STATES
MAGNETIC PROPERTIES
PHASE TRANSFORMATIONS
POISSON RATIO
PRESSURE RANGE GIGA PA
SODIUM CHLORIDES
SPECIFIC HEAT
TEMPERATURE DEPENDENCE
TEMPERATURE RANGE 0273-0400 K
TEMPERATURE RANGE 0400-1000 K
THERMAL EXPANSION