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Crystal Molecular Orbital Calculation of the Lanthanum Nickel Oxide by Means of the Micro-Soft Fortran
Crystal Molecular Orbital Calculation of the Lanthanum Nickel Oxide by Means of the Micro-Soft Fortran
Journal of the Korean Chemical Society. 1995. Sep, 39(9): 685-691
  • Published : September 00, 1995
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Koo, Hyun-Joo
Lee, Kwang-Soon
Ahn, Woon-Sun

Abstract
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 ($2{\times}2{\times}1$) 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 $LaNiO_3$ is semiconductor along to the ${\Gamma}{\rightarrow}H,\;H{\rightarrow}N,\;and\;N{\rightarrow}{\Gamma}(2D)$ direction with band gap about 0u.35 eV, while metal property in ${\Gamma}{\rightarrow}P\;and\;P{\rightarrow}N(3D)$ direction. The oxygen atom property in $LaNiO_3$ is more effectively affected by oxygen atom position than defect of nickel atom.