Open AccessA SUPERCELL LMTO-ASA CALCULATION OF GROUND-STATE PROPERTIES OF Nb(C1-x□x)
Author(s) -
Li Jun-Da,
Yuemao Shen,
Huang Mei-Chun
Publication year - 1993
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.42.1974
Subject(s) - supercell , ground state , materials science , lattice constant , debye , condensed matter physics , specific heat , debye model , lattice (music) , thermodynamics , atomic physics , physics , diffraction , optics , thunderstorm , meteorology , acoustics
The ground-state properties of Nb(C1-x□x) have been calculated by using a LDF-LM-TO-ASA supercell method. The calculation was performed by quadruple unit-cell such as Nb4C3□0, Nb4C3□1, Nb4C2□2 ,Nb4C1□3 and Nb4C0□4. The equilibrium lattice constant a(x) , bulkmoduli B(x), Debye temperatures θD(x) and heat of formation h (x) obtained from LM-TO calculation were combined with Bernoull's distribution. These results are in agreement with experimental data.