Published June 2010 | Version v1
Journal article Metadata-only

A first - principles studies NdP

Creators

  • 1. Gazi University, Department of Physics, Ankara (Turkey)
  • 2. Aksaray University, Physics Department, Aksaray (Turkey)

Description

It was studied the structural, elastic, electronic, thermodynamic and vibrational properties of NdP based on the plane-wave pseudopotential approach to the density-functional theory within the GGA approximation implemented in Vienna Ab Initio Simulation Package). Specifically, lattice constant, bulk modulus, pressure derivative of bulk modulus, phase transition pressure, from NaCl (B1) structure to CsCl (B2) structure, second-order elastic constants and related quantities, cohesive energy, Debye temperature, melting temperature, band structures and phonon dispersion curves are calculated and compared with the available experimental and other theoretical data. The most of the results presented here are obtained for the first time for NdP

Additional details

Publishing Information

Journal Title
Fizika (Baku)
Journal Volume
16
Journal Issue
2
Journal Page Range
p. 218-221
ISSN
1028-8546

INIS

Country of Publication
Azerbaijan
Country of Input or Organization
Azerbaijan
INIS RN
45058942
Subject category
S36: MATERIALS SCIENCE;
Resource subtype / Literary indicator
Numerical Data
Descriptors DEI
BAND THEORY; BORN APPROXIMATION; BULK DENSITY; COMPUTERIZED SIMULATION; DATA ANALYSIS; DENSITY FUNCTIONAL METHOD; ELASTICITY; EVALUATED DATA; INVARIANCE PRINCIPLES; LATTICE PARAMETERS; MELTING; NEODYMIUM; PRESSURE DEPENDENCE; SAMPLE PREPARATION; STRUCTURAL MODELS; TEMPERATURE CONTROL; THERMODYNAMIC PROPERTIES; VIBRATIONAL STATES
Descriptors DEC
APPROXIMATIONS; CALCULATION METHODS; CONTROL; DATA; DENSITY; ELEMENTS; ENERGY LEVELS; EXCITED STATES; INFORMATION; MECHANICAL PROPERTIES; METALS; NUMERICAL DATA; PHASE TRANSFORMATIONS; PHYSICAL PROPERTIES; RARE EARTHS; SIMULATION; VARIATIONAL METHODS

Optional Information

Notes
4 tabs, 6 figs, 34 refs
Funding organization
Azerbaijan National Academy of Sciences, Institute of Physics, Department of Physical, Mathematical and Technical Sciences Baku (Azerbaijan)