Ab initio calculations of the cohesive energy and the bulk modulus of aluminium

被引:76
作者
Gaudoin, R
Foulkes, WMC
Rajagopal, G
机构
[1] Univ London Imperial Coll Sci Technol & Med, Blackett Lab, CMTH Grp, London SW7 2BW, England
[2] Univ Cambridge, Cavendish Lab, TCM Grp, Cambridge CB3 0HE, England
关键词
D O I
10.1088/0953-8984/14/38/303
中图分类号
O469 [凝聚态物理学];
学科分类号
070205 ;
摘要
To date there have been few attempts to calculate bulk properties such as the cohesive energy or the bulk modulus of metals using Monte Carlo (MC) methods. We present a variational MC calculation for aluminium and find that methods used to deal with finite-size effects work just as well as for insulators, despite the presence of a Fermi surface. However, the large statistical uncertainties are a problem when evaluating the bulk modulus.
引用
收藏
页码:8787 / 8793
页数:7
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