First principle calculations of structural phase transition and electronic properties in AmTe

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

DOI:https://doi.org/10.1063/1.4917576· OSTI ID:22490178

Pataiya, Jagdeesh; Makode, C. ^[1]; Aynyas, Mahendra ^[2]; Singh, A.; Sanyal, S. P. ^[3]

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1. Sagar Institute of Research & Technology, Bhopal, 462041 (India)
2. Department of Physics, C.S.A. Govt. P.G. College, Sehore, 466001 (India)
3. Department of Physics, Barkatullah University, Bhopal, 462026 (India)

The tight-binding linear muffin-tin orbital (TB-LMTO) with in the local density approximation is used to calculate total energy, lattice parameters, bulk modulus, density of states and energy band structure of americium telluride at ambient as well as at high pressure. It is found that AmTe is stable in NaCl – type structure under ambient pressure. The phase transition pressure was found to be 15.0 GPa from NaCl-type (B{sub 1}-phase) structure to CsCl-type (B{sub 2}-phase) structure for this compound. From energy band diagram it is observed that AmTe exhibit metallic behaviour. The calculated ground state properties such as lattice parameters and bulk modulus are in general good agreement with the available results.

• OSTI ID: 22490178
• 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
AMERICIUM TELLURIDES
CESIUM CHLORIDES
DENSITY OF STATES
ELECTRONIC STRUCTURE
GROUND STATES
LATTICE PARAMETERS
MUFFIN-TIN POTENTIAL
PHASE TRANSFORMATIONS
PRESSURE DEPENDENCE
SODIUM CHLORIDES
TENSILE PROPERTIES