Electronic structure of rhombohedral oxyanion crystals

In the context of the theory of the local electron density functional, the band structure, density of states, and electron density are calculated by the pseudopotential method in the basis of the sp d numerical atomic pseudoorbitals for MCO3 (M: Mg or Ca), MNO3 (M: Li, Na, K, or Rb), MClO3 (M: Rb or Tl), and MBrO3 (M: K or Tl) crystals. The nature of the quantum states of the valence band and the character of hybridization between them are elucidated, and on their basis, the series dependences of the band structure parameters are examined. © 2001 Plenum Publishing Corporation.