Open AccessA STUDY ON GROUND-STATE PROPERTIES OF hcp-WC BY FORCE THEOREM
Author(s) -
Yuemao Shen,
Zhen Lin,
Huang Mei-Chun
Publication year - 1989
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.38.280
Subject(s) - lattice constant , ground state , bulk modulus , force constant , condensed matter physics , moduli , lattice (music) , materials science , electronic structure , lattice vibration , physics , constant (computer programming) , thermodynamics , quantum mechanics , phonon , molecule , diffraction , computer science , acoustics , programming language
We calculate the ground-state properties of hcp-WC material by local density functional theory and force theorem with LMTO-ASA approximation. Using the electronic pressure as a function of the lattice parameters, the equilibrium lattice constant, the bulk moduli and sound velocity have been calculated. It is found that the error of lattice constant is less than 10%. The effects of different ways for choosing; the atomic sphere radii on the calculated results are discussed. The bond characters of hcp-WC are also analyzed briefly in terms of the electronic partial pressures.