Electron density of TiC

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Abstract
Recently Trebin and Bross (1984) obtained valence-electron densities of titanium carbide using the modified augmented plane-wave (MAPW) method. This density differs in symmetry around Ti from previous results obtained by Blaha and Schwarz (1983) who have employed the linearised APW scheme. This discrepancy is important in connection with the chemical bonding in this compound. It is shown that the electron densities obtained by LAPW and APW agree very well with each other and thus should be reliable. New LAPW calculations suggest that the MAPW results may be in error because in the latter work the k-space integration was limited to only high-symmetry directions.