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KMID : 1059519950390090685
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Journal of the Korean Chemical Society
1995 Volume.39 No. 9 p.685 ~ p.691
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Crystal Molecular Orbital Calculation of the Lanthanum Nickel Oxide by Means of the Micro-Soft Fortran
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Koo Hyun-Joo
Lee Kwang-Soon
Ahn Woon-Sun
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Abstract
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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.
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