第一性原理计算FeF2的磁性、结构及电子性能.pdfVIP

Availableonlineatwww．sciencedirect．com of Transactions Metals ·乏：，ScienceDirect Nonferrous ofChina 置槊 Society Trans．NonferrousMet．Soc．China 22(2012)286-390 www．tnmsc．cn andelectronic of Structural，magneticproperties FeF2 calculation byfirst-principle YANG Lil’2P，SU Zhen—hual，2一，WANGXian．youl，2一，LIU Xu-pin93 1．Faculty and University,Xiangtan411105，China； ofMaterials，OptoelectronicsPhysics，Xiangtan 2．School ofMaterialsand ofHunan Laboratory TechnologyProvince，XiangtanUniversity, 3．Key DesignPreparation “ 411105，China Xiangtan Received8 201 16June2011 April1；accepted to the structureand mechanismof calculationwasused Abstract：