期刊
PHYSICAL REVIEW LETTERS
卷 101, 期 18, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevLett.101.185502
关键词
-
资金
- NSF [EAR-0530110, DE-FG05-08OR23336]
We determine the equation of state of stoichiometric FeO by employing the diffusion Monte Carlo method. The fermionic nodes are fixed by a single Slater determinant of spin-unrestricted orbitals. The calculated ambient-pressure properties (lattice constant, bulk modulus, and cohesive energy) agree very well with available experimental data. At approximately 65 GPa, the atomic lattice changes from the rocksalt B1 to the NiAs-type inverse B8 structure.
作者
我是这篇论文的作者
点击您的名字以认领此论文并将其添加到您的个人资料中。
推荐
暂无数据