摘要The nature of spin-state phase transition is investigated with [Fe(C4H4N2)\{Pt(CN)4\]} that is a novel 3D Hofmann-like compound. The bistability of this system is obtained by the first-principles calculation. It is demonstrated that thermal expansion is the intrinsic force involved in spin-state transition. Based on these results, we suggest a thermal exciting bistable model of spin-state transition with a temperature dependent crystal-field splitting (CFS). Experimental evidence of spin-state phase transition coincides with our theoretical model. This model approaches something fundamental in the mechanism leading to the transition, and it is important in developing new and practical controllable quantum devices.
Abstract:The nature of spin-state phase transition is investigated with [Fe(C4H4N2)\{Pt(CN)4\]} that is a novel 3D Hofmann-like compound. The bistability of this system is obtained by the first-principles calculation. It is demonstrated that thermal expansion is the intrinsic force involved in spin-state transition. Based on these results, we suggest a thermal exciting bistable model of spin-state transition with a temperature dependent crystal-field splitting (CFS). Experimental evidence of spin-state phase transition coincides with our theoretical model. This model approaches something fundamental in the mechanism leading to the transition, and it is important in developing new and practical controllable quantum devices.
(Magnetic phase boundaries (including classical and quantum magnetic transitions, metamagnetism, etc.))
引用本文:
WANG Xue-Li;WANG Chuan-Hui;TIAN Zhao-Ming;YIN Shi-Yan;YUAN Song-Liu
. First-Principles Based Model of Spin-state Phase Transition[J]. 中国物理快报, 2010, 27(10): 107101-107101.
WANG Xue-Li, WANG Chuan-Hui, TIAN Zhao-Ming, YIN Shi-Yan, YUAN Song-Liu
. First-Principles Based Model of Spin-state Phase Transition. Chin. Phys. Lett., 2010, 27(10): 107101-107101.
[1] Cambi L and Szego L 1931 Ber. Dtsch. Chim. Ges. 64 2591
[2] Kahn O and Jay Martinez C 1998 Science 279 44
[3] Real J A et al 1995 Science 268 265
[4] Sato O, Tao J and Zhang Y Z 2007 Angew. Chem. Int. Ed. 46 2152
[5] Goodenough J B 1967 Phys. Rev. 155 932
[6] Podlesnyak A et al 2006 Phys. Rev. Lett. 97 247208
[7] Knížek K et al 2006 J. Phys. Condens. Matter 18 3285
[8] Slichter C P and Drickamer H G 1972 J. Chem. Phys. 56 2142
[9] Zobel C et al 2002 Phys. Rev. B 66 020402
[10] Chesnut D B 1964 J. Chem. Phys. 40 405
[11] Kitazawa T et al 1996 J. Mater. Chem. 6 119
[12] Niel V et al 2001 Inorg. Chem. 40 3838
[13] Bonhommeau S et al 2005 Angew. Chem. 117 4137
[14] Cobo S, Molnár G, Real J A and Bousseksou A 2006 Angew. Chem. 118 5918
[15] Molnár G et al 2002 J. Phys. Chem. B 106 9701
[16] Blaha P, Schwarz K, Madsen G, Kvasnicka D and Luitz J 2007 WIEN2k an Augmented Plane Wave+Local Orbitals Program for Calculating Crystal Properties , revised edition WIEN2k_08.1 (Release14/12/2007) ISBN 3-9501031-1-2 (Austria)
[17] Perdew J P, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[18] Perdew J P and Wang Y 1992 Phys. Rev. B 45 13244
[19] Ravindran P et al 2002 J. Appl. Phys. 91 291
[20] Kokalj A 2003 Comp. Mater. Sci. 28 155 (Code available from http://www.xcrysden.org/)
[21] Radaelli P G and Cheong SW 2002 Phys. Rev. B 66 094408
[22] Tayagaki T and Tanaka K 2001 Phys. Rev. Lett. 86 2886
[23] Gütlich P, Hauser A and Spiering H 1994 Angew. Chem. 106 2109
[24] Hauser A 1991 J. Chem. Phys. 94 2741