Ab initio study of pressure induced structural and electronic properties in TmPo

Journal Article · Wed Jun 24 04:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4917595· OSTI ID:22490191

Makode, Chandrabhan; Pataiya, Jagdish; Sanyal, Sankar P. ^[1]; Panwar, Y. S.; Aynyas, Mahendra ^[2]

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

We report an ab initio calculation of pressure induced structural phase transition and electronic properties of Thulium Polonide (TmPo).The total energy as a function of volume is obtained by means of self-consistent tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA). It is found that TmPo is stable in NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure of this compound in the pressure range of 7.0 GPa. We also calculate the lattice parameter (a{sub 0}), bulk modulus (B{sub 0}), band structure and density of states. From energy diagram it is observed that TmPo exhibit metallic behavior. The calculated values of equilibrium lattice parameter and bulk modulus are in general good agreement.

• OSTI ID: 22490191
• Journal Information: AIP Conference Proceedings, Journal Name: AIP Conference Proceedings Journal Issue: 1 Vol. 1665; ISSN APCPCS; ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
APPROXIMATIONS
CESIUM CHLORIDES
CUBIC LATTICES
DENSITY
DENSITY OF STATES
ELECTRONIC STRUCTURE
EQUILIBRIUM
INTERMETALLIC COMPOUNDS
LATTICE PARAMETERS
MUFFIN-TIN POTENTIAL
PHASE TRANSFORMATIONS
POLONIUM
PRESSURE DEPENDENCE
PRESSURE RANGE GIGA PA
SODIUM CHLORIDES
TENSILE PROPERTIES
THULIUM