Semiempirical model for calculating the lattice dynamics of the Jahn-Teller oxide La2CuO4

被引:0
作者
A. E. Nikiforov
S. Yu. Shashkin
机构
[1] Urals State University,
来源
Physics of the Solid State | 1997年 / 39卷
关键词
Oxide; Spectroscopy; Experimental Data; State Physics; Satisfactory Agreement;
D O I
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中图分类号
学科分类号
摘要
Calculations of the properties of NiO, CaO, SrO, and La2NiO4 crystals are used as a basis for determining empirical pairwise potentials which are employed in calculating the structure, lattice dynamics, and certain properties of La2CuO4. The model developed here differs from those proposed before. First, the many-particle Jahn-Teller contributions to the energy and dynamic matrix of the crystal are taken into account. Second, the analytic expressions for the pairwise potentials contain an additional short-range electrostatic screening term. The results are in satisfactory agreement with experimental data.
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页码:981 / 986
页数:5
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