ISSN 1017-2548(Print)
ISSN 2234-8530(Online)
Volume 39, Number 9
JKCSEZ 39(9)
June 20, 1995 

EHMACC and EHPC programs written in VAX version to calculate the tight-binding extended Huckel method is converted into the micro-soft fortran available to PC. The band calculation of LaNiO3 unit cell and extended (2×2×1) cell with perovskite structure is made by the PC/386 and PC/486. The calculation is also made for the DOS and the COOP. It is supposed that the electronic property of LaNiO3 is semiconductor along to the Γ→ H, H → N, and N → Γ(2D) direction with band gap about 0u.35 eV, while metal property in Γ→P and P → N(3D) direction. The oxygen atom property in LaNiO3 is more effectively affected by oxygen atom position than defect of nickel atom.