Structural, electronic and vibrational properties of lanthanide monophosphide at high pressure

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

DOI:https://doi.org/10.1063/1.4946381· OSTI ID:22606445

Joshi, Mitesh ^[1]

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1. Government Polytechnic for Girls, Athwagate, Surat395001, Gujarat (India)

A first-principles plane wave self-consistent method with the ultra-soft-pseudopotential scheme in the framework of the density functional theory (DFT) is performed to study structural, electronic and vibrational properties of LaP for Rock-salt (NaCl/Bl) and Cesium-chloride (CsCl/B2) phases. The instability of Rock-salt (NaCl/Bl) phases around the transition is discussed. Conclusions based on electronic energy band structure, density of state, phonon dispersion and phonon density of states in both phases are outlined. The calculated results are consistence and confirm the successful applicability of quasi-harmonic phonon theory for structural instability studies for the alloys.

• OSTI ID: 22606445
• 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
ALLOYS
CESIUM
CESIUM CHLORIDES
CRYSTAL STRUCTURE
DENSITY
DENSITY FUNCTIONAL METHOD
DENSITY OF STATES
DISPERSIONS
ELECTRICAL PROPERTIES
INSTABILITY
LANTHANUM PHOSPHIDES
OSCILLATION MODES
PHONONS
PRESSURE RANGE MEGA PA 10-100
RARE EARTHS
SIMULATION
SODIUM CHLORIDES
WAVE PROPAGATION