Calculation of magnetization by path integral method

被引:3
|
作者
Kawakami, T
Nagao, H
Mori, W
Yamaguchi, K
机构
[1] OSAKA NATL RES INST,DEPT OPT MAT,IKEDA,OSAKA 563,JAPAN
[2] KANAGAWA UNIV,FAC SCI,DEPT CHEM,HIRATSUKA,KANAGAWA 25912,JAPAN
关键词
ab initio quantum chemical methods and calculations; magnetic phase transitions;
D O I
10.1016/S0379-6779(97)80423-7
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
Theoretical studies of magnetic properties have been carried out and we have progressed the numerical treatment of those by the path integral method. In this method the numerical partition function can be calculated directly and is applied to numerical studies of the magnetization including temperature effect. The path integral method is formulated by means of the Thouless parametrization and progressed with the Monte Carlo method. We present the numerical calculations for a simple molecular system, i.e, the CU2+ - H (d(9) - s) system, which is related to the Ti3+ - H (d(1) - s) system as discussed previously and considered as a hole doped system. Finally, it is found that our method can lead its magnetic behaviors successfully.
引用
收藏
页码:1753 / 1754
页数:2
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