Add time:08/01/2019         Source:sciencedirect.com

The Linear Muffin Tin Orbital (LMTO) method has been used to calculate the band structure, electron density, and the heat of formation of scandium monophosphide. The properties of the phosphide have been obtained by minimizing the total valence energy as a function of the atomic volumes of the scandium and phosphorus atoms. The scandium monophosphide is found to be metallic, but the density of states at the Fermi level is very low. The phosphorus valence electrons are divided into a separate low-lying s band and a high-lying p band. The most important bonding interaction takes place between the scandium d- and the phosphous p-orbitals although almost the same number of electrons are involved in interactions between the s and p bands of the scandium and the phosphorus atoms. There is a preference for the scandium d electrons to occupy the d7 Orbitals pointing in the directions of the nearest phosphorus atoms. The calculated value of the heat of formation is −339 kJ mol−1 which compares favourably with the experimental value of −343.5 ± 12 kJ mol−1. The calculated value of the unit cell a-axes is 5.233 Å (experimental 5.312 Å).

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