Open AccessCOHESIVE ENERGIES AND ELECTRONIC STRUCTURES OF Co3Ti AND CoTi
Author(s) -
Suqing Duan,
Shaojun Liu,
Ma Ben-Kun
Publication year - 1997
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.46.2426
Subject(s) - lattice constant , electronic structure , tight binding , materials science , condensed matter physics , ab initio , lattice (music) , tin , ab initio quantum chemistry methods , density of states , moduli , bulk modulus , physics , molecule , diffraction , quantum mechanics , acoustics , metallurgy
Electronic structure calculations using the tight-binding linear muffin-tin orbital (TB-LMTO) method have been performed for two cobalt titanides, viz. Co3Ti and CoTi. The ab initio curves of cohesive energies vs lattice constants and density of states(DOS) have been obtained. The lattice constants and bulk moduli are in good agreement with the experimental values.