Structural phase transition and electronic properties in samarium chalcogenides

Journal Article · Fri May 06 00:00:00 EDT 2016 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4946064· OSTI ID:22591224

Aynyas, Mahendra ^[1]; Pataiya, J.; Sanyal, Sankar P. ^[2]

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1. Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India)
2. Department of Physics, Barkatullah University, Bhopal, 462026 (India)

The electronic structure and high pressure properties of samarium monochalcogenides SmS, SmSe and SmTe have been reported by using tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). The total energy as a function of volume is evaluated. It is found that these monochalcogenides are stable in NaCl-type structure under ambient pressure. We predict a structural phase transition from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-type) structure for these compounds. Phase transition pressures were found to be 1.7, 4.4 and 6.6 GPa, for SmS, SmSe and SmTe respectively. Apart from this, the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure (BS) and density of states (DOS) are calculated. From energy band diagram we observed that these compounds exhibit metallic character. The calculated values of equilibrium lattice parameter and phase transition pressure are in general good agreement with available data.

• OSTI ID: 22591224
• Journal Information: AIP Conference Proceedings, Vol. 1728, Issue 1; Conference: ICC 2015: International conference on condensed matter and applied physics, Bikaner (India), 30-31 Oct 2015; Other Information: (c) 2016 Author(s); Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
APPROXIMATIONS
CESIUM CHLORIDES
CUBIC LATTICES
DENSITY OF STATES
ELECTRONIC STRUCTURE
HOOKE LAW
LATTICE PARAMETERS
MUFFIN-TIN POTENTIAL
PHASE TRANSFORMATIONS
PRESSURE RANGE GIGA PA
SAMARIUM SELENIDES
SAMARIUM SULFIDES
SAMARIUM TELLURIDES
SODIUM CHLORIDES