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《Acta Physica Sinica》 2012-09
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Phase transition and properties of siderite FeCO_3 under high pressure:an ab initio study

Ming Xing~(1)2)) Wang Xiao-Lan~(1)) Du Fei~(2)) Chen Gang~(2)) Wang Chun-Zhong~(2)) Yin Jian-Wu~(1)) 1)(College of Physical Science and Technology,Huanggang Normal University,Huanggang 438000,China) 2)(College of Physics/State Key Laboratory of Superhard Materials,Jilin University,Changchun 130012,China)  
The crystal structure,electronic configuration and electronic structure of siderite FeCO_3 are studied by first-principles calculations through the plane wave pseudo-potential method.The real antiferromagnetic(AFM) spin ordering state is considered.The pressure increases up to 500 GPa under hydrostatic pressure condition.FeCO_3 transforms from high spin(HS) AFM state to low spin(LS) nonmagnetic(NM) state in a pressure range between 40 and 50 GPa,accompaned with a volume collapse of 10.5%.Siderite FeCO_3 is insulating before and after the phase transition,but the 3d electrons of Fe~(2+) ions for the LS-NM state are more localized,The band gap increases with pressure increasing,and the LS-NM state moves into a more strong ionic state and no metal-insulator transition(MIT) occurs.
【Fund】: 国家自然科学基金(批准号:11104101 11004073);; 湖北省教育厅优秀中青年人才项目(批准号:Q20102901);; 吉林大学超硬材料国家重点实验室开放课题(批准号:201102);; 黄冈师范学院博士科研启动基金资助的课题~~
【CateGory Index】: O521.2
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