Data for reference xu-prb-48-4335

Electronic, optical, and structural properties of some wurtzite crystals

Yong-Nian Xu, W. Y. Ching

Physical Review B 48(7), 4335 (1993).

Using the first-principles orthogonalized linear- combination-of-atomic-orbitals method in the local-density approximation, the electronic structures and the linear-optical properties of ten wurtzite crystals, BeO, BN, SiC, AlN, GaN, InN, ZnO, ZnS, CdS, and CdSe are investigated. Results on band structures, density of states, effective masses, charge-density distributions, and effective charges are presented and compared. Optical properties of the ten wurtzite crystals up to a photon energy of 40 eV are calculated and the dielectric functions are resolved into components perpendicular and parallel to the z axis. The calculated results are compared with the available experimental data and other recent calculations. The structural properties of the wurtzite crystals are also studied by means of local-density total-energy calculations. It is shown that the calculated equilibrium volume and the bulk modulus are in good agreement with recent experimental data.

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

  1. Tunable Second-Harmonic Studies of GaN Films Near the Fundamental Band Edge
  2. Structural and electronic properties of group-III nitrides
  3. Electronic band structures and effective-mass parameters of wurtzite GaN and InN

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

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