-
The crystal structure, electronic configuration and electronic structure of siderite FeCO3 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. FeCO3 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 FeCO3 is insulating before and after the phase transition, but the 3d electrons of Fe2+ 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.
-
Keywords:
- FeCO3 /
- phase transition /
- ab initio study /
- high pressure
[1] Wyckoff W G 1948 Crystal Structure (New York: Interscience)
[2] Cowley E R 1969 Can. J. Phys. 47 381
[3] Rao K R, S F Trevino, K W Logan 1970 J. Chem. Phys. 53 4645
[4] Becquerel J, Handel J van den 1939 J. Phys. Radium 10 10
[5] Zhou Y Y, Yin C H 1993 Phys. Rev. B 47 5451
[6] Bizette H 1951 J. Phys. Radium 12 161
[7] Jacobs I 1963 J. Appl. Phys. 34 1106
[8] Alikhanov R A 1959 Sov Phys. JETP 9 1204
[9] Zhang J, Martinez I, Guyot F, Reeder R 1998 Am. Mineral. 83 280
[10] Santillán J, Williams Q 2004 Phys. Earth Planet. Inter. 143-144 291
[11] Mattila A, Pylkkanen T, Rueff J P, Huotari S, Vanko G, Hanfland M, Lehtinen M, Hamalainen K 2007 J. Phys.: Condens. Matter 19 386206
[12] Nagai T, Ishido T, Seto Y, Hamane D N, Sata N, Fujino K 2010 Journal of Physics: Conference Series 215 012002
[13] Lavina B, Dera P, Downs R T, Yang W, Sinogeikin S, Meng Y, Shen G, Schiferl D 2010 Phys. Rev. B 82 064110
[14] Sherman D M 2009 Am. Mineral. 94 166
[15] Badaut V, Zeller P, Dorado B, Schlegel M L 2010 Phys. Rev. B 82 205121
[16] Shi H, Luo W, Johansson B, Ahuja R 2008 Phys. Rev. B 78 155119
[17] Lu Z P, Zhu W J, Lu T C, Liu S J, Cui X L, Chen X R 2010 Acta Phys Sin. 59 4303 (in Chinese) [卢志鹏, 祝文军, 卢铁城, 刘绍军, 崔新林, 陈向荣 2010 物理学报 59 4303]
[18] Yuan P F, Zhu W J, Xu J A, Liu S J, Jing F Q 2010 Acta Phys Sin. 59 8755 (in Chinese) [原鹏飞, 祝文军, 徐济安, 刘绍军, 经福谦 2010 物理学报 59 8755]
[19] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[20] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 133
[21] Effenberger H, Mereiter K, Zemann J 1981 Z. Kristallogr. 156 233
[22] Ross N L, Reeder R J 1992 Am. Mineral. 77 412
[23] Ross N L 1994 Am. Mineral. 82 682
[24] Sun Y, Ming X, Sun Z H, Xiang P, Lan M, Chen G 2009 Acta Phys Sin. 58 5653 (in Chinese) [孙源, 明星, 孟醒, 孙正昊, 向鹏, 兰民, 陈岗 2009 物理学报 58 5653]
[25] Lazicki A, Maddox B, Evans W J, Yoo C S, McMahan A K, Pickett W E, Scalettar R T, Hu M Y, Chow P 2005 Phys. Rev. Lett. 95 165503
-
[1] Wyckoff W G 1948 Crystal Structure (New York: Interscience)
[2] Cowley E R 1969 Can. J. Phys. 47 381
[3] Rao K R, S F Trevino, K W Logan 1970 J. Chem. Phys. 53 4645
[4] Becquerel J, Handel J van den 1939 J. Phys. Radium 10 10
[5] Zhou Y Y, Yin C H 1993 Phys. Rev. B 47 5451
[6] Bizette H 1951 J. Phys. Radium 12 161
[7] Jacobs I 1963 J. Appl. Phys. 34 1106
[8] Alikhanov R A 1959 Sov Phys. JETP 9 1204
[9] Zhang J, Martinez I, Guyot F, Reeder R 1998 Am. Mineral. 83 280
[10] Santillán J, Williams Q 2004 Phys. Earth Planet. Inter. 143-144 291
[11] Mattila A, Pylkkanen T, Rueff J P, Huotari S, Vanko G, Hanfland M, Lehtinen M, Hamalainen K 2007 J. Phys.: Condens. Matter 19 386206
[12] Nagai T, Ishido T, Seto Y, Hamane D N, Sata N, Fujino K 2010 Journal of Physics: Conference Series 215 012002
[13] Lavina B, Dera P, Downs R T, Yang W, Sinogeikin S, Meng Y, Shen G, Schiferl D 2010 Phys. Rev. B 82 064110
[14] Sherman D M 2009 Am. Mineral. 94 166
[15] Badaut V, Zeller P, Dorado B, Schlegel M L 2010 Phys. Rev. B 82 205121
[16] Shi H, Luo W, Johansson B, Ahuja R 2008 Phys. Rev. B 78 155119
[17] Lu Z P, Zhu W J, Lu T C, Liu S J, Cui X L, Chen X R 2010 Acta Phys Sin. 59 4303 (in Chinese) [卢志鹏, 祝文军, 卢铁城, 刘绍军, 崔新林, 陈向荣 2010 物理学报 59 4303]
[18] Yuan P F, Zhu W J, Xu J A, Liu S J, Jing F Q 2010 Acta Phys Sin. 59 8755 (in Chinese) [原鹏飞, 祝文军, 徐济安, 刘绍军, 经福谦 2010 物理学报 59 8755]
[19] Segall M D, Lindan P L D, Probert M J, Pickard C J, Hasnip P J, Clark S J, Payne M C 2002 J. Phys.: Condens. Matter 14 2717
[20] Pfrommer B G, Cote M, Louie S G, Cohen M L 1997 J. Comput. Phys. 131 133
[21] Effenberger H, Mereiter K, Zemann J 1981 Z. Kristallogr. 156 233
[22] Ross N L, Reeder R J 1992 Am. Mineral. 77 412
[23] Ross N L 1994 Am. Mineral. 82 682
[24] Sun Y, Ming X, Sun Z H, Xiang P, Lan M, Chen G 2009 Acta Phys Sin. 58 5653 (in Chinese) [孙源, 明星, 孟醒, 孙正昊, 向鹏, 兰民, 陈岗 2009 物理学报 58 5653]
[25] Lazicki A, Maddox B, Evans W J, Yoo C S, McMahan A K, Pickett W E, Scalettar R T, Hu M Y, Chow P 2005 Phys. Rev. Lett. 95 165503
Catalog
Metrics
- Abstract views: 8841
- PDF Downloads: 952
- Cited By: 0
下载:
