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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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【References】
Chinese Journal Full-text Database 1 Hits
1 Wang Hai-Yan Li Chang-Yun Gao Jie Hu Qian-Ku Mi Guo-Fa ( School of Materials Science and Engineering, Henan Polytechnic University, Jiaozuo 454000, China );First-principles studies of the structural and thermodynamic properties of TiAl_3 under high pressure[J];Acta Physica Sinica;2013-06
【Citations】
Chinese Journal Full-text Database 3 Hits
1 Sun Yuan 1)2)Ming Xing 2) Meng Xing 2) Sun Zheng-Hao 1) Xiang Peng 1) Lan Min 1) Chen Gang 2) 1)(College of Fundamental Science,Changchun University of Technology,Changchun 130012,China)2)(College of Material Science and Engineering,Jilin University,Changchun 130012,China);First-principles investigation of the electronic properties of multiferroic BaCoF_4[J];Acta Physica Sinica;2009-08
2 Lu Zhi-Peng1)2)3) Zhu Wen-Jun1)2) Lu Tie-Cheng2) Liu Shao-Jun4) Cui Xin-Lin1) Chen Xiang-Rong2) 1)(Key Laboratory of Shock Wave and Detonation Physics for National Defense Science and Technology of China, Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China) 2)(College of Physical Science and Technology,Sichuan University,Chengdu 610064,China) 3)(Chengdu Commanding College of the Chinese People’s Armed Police Force,Chengdu 610213,China) 4)(Department of Physics,Beijing Normal University,Beijing 100875,China);The mechanism of structure phase transition from α Fe to ε Fe under uniaxial strain: First-principles calculations[J];Acta Physica Sinica;2010-06
3 Yuan Peng-Fei1) Zhu Wen-Jun1)2) Xu Ji-An1) Liu Shao-Jun3) Jing Fu-Qian1)2) 1)(Key Laboratory of National Defense Science and Technology for Shock Wave and Detonation Physics,Institute of Fluid Physics,China Academy of Engineering Physics,Mianyang 621900,China) 2)(School of Physical Science and Technology,Sichuan University,Chengdu 610064,China) 3)(Department of Physics,Beijing Normal University,Beijing 100875,China);High pressure phase transition and phonon-dispersion relations of BeO calculated by first-principles method[J];Acta Physica Sinica;2010-12
【Co-citations】
Chinese Journal Full-text Database 3 Hits
1 Zhou Da-Wei~(1)) Lu Cheng~(1)) Li Gen-Quan~(1)) Song Jin-Fan~(1)) Song Yu-Ling~(1)) Bao Gang~(2)) 1)(College of Physics and Electronic Engineering,Nanyang Normal University,Nanyang 473061,China) 2)(College of Physics and Electronic Information,Inner Mongolia University for Nationalities,Tongliao 028043,China);First principles investigations of the structural stability and thermal dynamical properties of metal Ba under high pressure[J];Acta Physica Sinica;2012-14
2 Zhang Wei~(1)) Chen Wen-Zhou~(2)) Jiang Zhen-Yi~(2)) 1)(School of Science,Xi'an University of Posts and Telecommunications,Xi'an 710121,China ) 2)(Institute of Modern Physics,Northwest University,Xi'an 710069,China);First-principles study of lattice dynamic of IrTi alloy[J];Acta Physica Sinica;2012-14
3 Zhao Jian-Tao~(1)2)) Zhao Kun~(1)2)) Wang Jia-Jia~(1)2)) Yu Xin-Quan~(1)2)) Yu Jin~(1)2)) Wu San-Xie~(3)) 1)(School of Materials Science and Engineering,Southeast University,Nanjing 211189,China) 2)(Jiangsu Key Laboratory of Advanced Metallic Materials,School of Materials Science and Engineering,Southeast University, Nanjing 211189,China) 3)(School of Chemistry and Chemical Engineering,Nanjing University,Nanjing 210093,China);A first principles study on Mn_2NiGa Heusler alloy[J];Acta Physica Sinica;2012-21
【Co-references】
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1 Zhu Guo-Liang Shu Da Dai Yong-Bing Wang Jun Sun Bao-De(State Key Laboratory of Metal Matrix Composites,Shanghai Jiaotong University,Shanghai 200240,China);First principles study on substitution behaviour of Si in TiAl_3[J];Acta Physica Sinica;2009-S1
2 Wang Bin~(1)) Liu Ying~(1)2)+) Ye Jin-Wen~(1)) 1)(School of Materials Science and Engineering,Sichuan University,Chengdu 610065,China) 2)(Key Laboratory of Advanced Special Material and Technology,Ministry of Education,Chengdu 610065,China);First-principle calculations of elastic,electronic and thermodynamic properties of TiC under high pressure[J];Acta Physica Sinica;2012-18
【Secondary Citations】
Chinese Journal Full-text Database 2 Hits
1 Cui Xin-Lin~ 1)2) Zhu Wen-Jun~ 2)3) Deng Xiao-Liang~ 2)3) Li Ying-Jun~ 1) He Hong-Liang~ 2) 1)(Department of Mechanicy China University of Mining and Technology(Beijing), Beijing 100083 , China)2)(Laboratory for Shock Wave and Detonation Physics Research, Institute of Fluid Physics, China Academy of Engineering Physics, P. O. Box 919-102, Mianyang 621900, China)3)(Department of Physics, Sichuan University, Chengdu 610064, China);Molecular dynamic simulation of shock-induced phase transformation in single crystal iron with nano-void inclusion[J];Acta Physica Sinica;2006-10
2 Shao Jian-Li Wang Pei Qin Cheng-Sen Zhou Hong-Qiang(Institute of Applied Physics and Computational Mathematics,Beijing 100088, China);Study of nucleation of void-induced phase transformation under shock compression[J];Acta Physica Sinica;2008-02
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