fiorentini-prb-47-13353

Data for reference fiorentini-prb-47-13353

Electronic and structural properties of GaN by the full- potential linear muffin-tin orbitals method: The role of the d electrons

Vincenzo Fiorentini, Michael Methfessel, Matthias Scheffler

Physical Review B 47(20), 13353 (1993).

The structural and electronic properties of cubic GaN are studied within the local-density approximation by the full- potential linear muffin-tin orbitals method. The Ga 3d electrons are treated as band states, and no shape approximation is made to the potential and charge density. The influence of d electrons on the band structure, charge density, and bonding properties is analyzed. Due to the energy resonance of Ga 3d states with nitrogen 2s states, the cation d bands are not inert, and features unusual for a III-V compound are found in the lower part of the valence band and in the valence charge density and density of states. To clarify the influence of the d states on the cohesive properties, additional full- and frozen- overlapped-core calculations were performed for GaN, cubic ZnS, GaAs, and Si. The results show, in addition to the known importance of core- valence exchange-correlation nonlinearity, that an explicit description of closed-shell interaction has a noticeable effect on the cohesive properties of GaN. Since its band structure and cohesive properties are sensitive to a proper treatment of the cation d bands, GaN appears to be somewhat exceptional among the III-V compounds and reminiscent of II- VI materials.

This item is cited by the following items in the database:

Structural and electronic properties of group-III nitrides

Contributed by E. Hellman
Modified by Andrei Nikolaev from shuttle.ioffe.rssi.ru
Modified by Andrei Nikolaev from shuttle.ioffe.rssi.ru

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