Premium
Theoretical Studies of Stoichiometric TiC
Author(s) -
Djellouli B.,
Aourag H.
Publication year - 2001
Publication title -
physica status solidi (b)
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.51
H-Index - 109
eISSN - 1521-3951
pISSN - 0370-1972
DOI - 10.1002/1521-3951(200106)225:2<265::aid-pssb265>3.0.co;2-j
Subject(s) - stoichiometry , ionic bonding , covalent bond , lattice constant , bulk modulus , tin , materials science , character (mathematics) , density functional theory , condensed matter physics , thermodynamics , chemistry , computational chemistry , physics , ion , mathematics , quantum mechanics , metallurgy , organic chemistry , geometry , diffraction
We present self‐consistent full‐potential linear muffin‐tin orbital (FP‐LMTO) calculations for stoichiometric TiC. The equilibrium lattice constant and the bulk modulus are determined and found to be in good agreement with experimental data. We discuss the bonding character of the compound using partial densities of states and charge density transfer plots and show that bonding consists of ionic and covalent contributions.