Structural properties of α-berlinite (AlPO4)

被引：0
|
作者：
Diane M. Christie
James R. Chelikowsky
机构：
[1] Department of Chemical Engineering and Materials Science,
[2] Minnesota Supercomputer Institute,undefined
[3] University of Minnesota,undefined
[4] Minneapolis,undefined
[5] MN 55455,undefined
[6] USA Fax: +1 612 626 7246,undefined
[7] e-mail: jrc@msi.umn.edu,undefined
来源：
Physics and Chemistry of Minerals | 1998年 / 25卷
关键词：
Enthalpy; Structural Property; Bulk Modulus; Density Approximation; Local Density;
D O I：
暂无
中图分类号：
学科分类号：
摘要：
We present first principles calculations for the structural properties of α-berlinite (AlPO4) as a function of pressure. The calculations were performed within the local density approximation using ab initio pseudopotentials and a plane-wave basis. We determined the lattice parameters, cohesive energy, and bulk modulus by minimizing the enthalpy of the solid with respect to lattice parameters. We find good agreement, within ∼2–3% of the experimentally observed values, for the structural properties as a function of pressure.
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页码：222 / 226
页数：4
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