A theoretical study of the polarized neutron scattering from Cs3CoCl5

被引:6
|
作者
Li, ZC [1 ]
Jayatilaka, D [1 ]
Figgis, BN [1 ]
Chandler, GS [1 ]
机构
[1] Univ Western Australia, Dept Chem, Nedlands, WA 6009, Australia
来源
JOURNAL OF CHEMICAL PHYSICS | 2001年 / 114卷 / 06期
关键词
D O I
10.1063/1.1323261
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Spin-orbit interactions play an essential part in elucidating the magnetic structures which are measured by the polarized neutron diffraction technique. This work extends our previous Hartree-Fock theory, with a one-electron spin-orbit term limitation, to incorporate both one- and two-electron terms exactly. This new theory, which is based on the current density, has been applied to calculate the low-temperature magnetic structure factors of the Cs3CoCl5 crystal. The crystal is assumed to be assembled from noninteracting molecular fragments. The calculated structure factors were compared directly with those observed from experiment. The agreement between these theoretical results and the experimental data shows great improvement compared with those from the usual unrestricted Hartree-Fock theory and with those from the previous generalized Hartree-Fock theory including one-electron terms. To examine the electron correlation effects, we use ab initio wave-function-based correlation methods, unrestricted second-order Moller-Plesset perturbation (UMP2) and quadratic configuration interaction including single and double excitations (QCISD), and also density functional theoretical methods, X-alpha, local-spin density approximation, generalized gradient approximation, Becke's three-parameter hybrid methods, and modified half-and-half hybrid methods, to calculate magnetic structure factors. Results indicate that the effects of spin-orbit interactions are comparable to those of electron correlation, and both must be included in reproducing the experimental data. To consider both these effects simultaneously we employed a simple model. With only three parameters, this model reproduced the observed data almost exactly as reflected by a chi (2) goodness of fit close to unity. (C) 2001 American Institute of Physics.
引用
收藏
页码:2687 / 2697
页数:11
相关论文
共 50 条
  • [31] NEUTRON-SCATTERING STUDY OF A ONE-DIMENSIONAL XY-ANTIFERROMAGNET CS2COCL4
    YOSHIZAWA, H
    SHIRANE, G
    SHIBA, H
    HIRAKAWA, K
    PHYSICAL REVIEW B, 1983, 28 (07): : 3904 - 3908
  • [32] Polarized neutron scattering study of the spin chirality
    Plakhty, V.P.
    Maleyev, S.V.
    Wosnitza, J.
    Kremer, B.K.
    Visser, D.
    Kulda, J.
    Smirnov, O.P.
    Goukassov, A.G.
    Zobkalo, I.A.
    Moskvin, E.
    Physica B: Condensed Matter, 1999, 267 : 259 - 262
  • [33] Polarized neutron scattering study of the spin chirality
    Plakhty, VP
    Maleyev, SV
    Wosnitza, J
    Kremer, BK
    Visser, D
    Kulda, J
    Smirnov, OP
    Goukassov, AG
    Zobkalo, IA
    Moskvin, E
    PHYSICA B-CONDENSED MATTER, 1999, 267 : 259 - 262
  • [34] POLARIZED NEUTRON SCATTERING FROM POLARIZED NUCLEAR SPINS.
    Stuhrmann, H. B.
    van den Brandt, B.
    Hautle, P.
    Konter, J. A.
    Mango, S.
    Niinikoski, T. O.
    Schmitt, M.
    Willumeit, R.
    Zhao, J.
    Nierhaus, K. H.
    ACTA CRYSTALLOGRAPHICA A-FOUNDATION AND ADVANCES, 1996, 52 : C485 - C485
  • [35] POLARIZED NEUTRON STUDY OF THE PARAMAGNETIC SCATTERING FROM GAMMA-FE
    BONI, P
    SHIRANE, G
    WICKSTED, JP
    STASSIS, C
    PHYSICAL REVIEW B, 1985, 31 (07): : 4597 - 4602
  • [36] AN AB-INITIO CALCULATION OF MAGNETIC-STRUCTURE FACTORS FOR CS3COCL5 INCLUDING SPIN-ORBIT AND FINITE MAGNETIC-FIELD EFFECTS
    WOLFF, SK
    JAYATILAKA, D
    CHANDLER, GS
    JOURNAL OF CHEMICAL PHYSICS, 1995, 103 (11): : 4562 - 4571
  • [37] Deep inelastic scattering of polarized electrons by polarized He-3 and the study of the neutron spin structure
    Anthony, PL
    Arnold, RG
    Band, HR
    Borel, H
    Bosted, PE
    Breton, V
    Cates, GD
    Chupp, TE
    Dietrich, FS
    Dunne, J
    Erbacher, R
    Fellbaum, J
    Fonvieille, H
    Gearhart, R
    Holmes, R
    Hughes, EW
    Johnson, JR
    Kawall, D
    Keppel, C
    Kuhn, SE
    LombardNelsen, RM
    Marroncle, J
    Maruyama, T
    Meyer, W
    Meziani, ZE
    Middleton, H
    Morgenstern, J
    Newbury, NR
    Petratos, GG
    Pitthan, R
    Prepost, R
    Roblin, Y
    Rock, SE
    Rokni, SH
    Shapiro, G
    Smith, T
    Souder, PA
    Spengos, M
    Staley, F
    Stuart, LM
    Szalata, ZM
    Terrien, Y
    Thompson, AK
    White, JL
    Woods, M
    Xu, J
    Young, CC
    Zapalac, G
    PHYSICAL REVIEW D, 1996, 54 (11) : 6620 - 6650
  • [38] Inclusive scattering from polarized 3He and neutron form factors
    Gao, HY
    BATES 25: CELEBRATING 25 YEARS OF BEAM TO EXPERIMENT, 2000, 520 : 181 - 195
  • [39] POLARIZED NEUTRON-SCATTERING FROM DYNAMIC POLARIZED TARGETS IN BIOLOGY
    KNOP, W
    HIRAI, M
    OLAH, G
    MEERWINCK, W
    SCHINK, HJ
    STUHRMAN, HB
    WAGNER, R
    WENKOWESSOUNI, M
    ZHAO, J
    SCHARPF, O
    CRICHTON, RR
    KRUMPOLC, M
    NIERHAUS, KH
    NIINIKOSKI, TO
    RIJLLART, A
    PHYSICA B, 1991, 174 (1-4): : 275 - 290
  • [40] Polarized Neutron-Scattering From Dynamically Polarized Targets in Biology
    Knop, W
    Stuhrmann, HB
    Wagner, R
    Wenkowessouni, M
    Zhao, J
    Scharpf, O
    Krumpolc, M
    Nierhaus, KH
    Niinikoski, TO
    Rijllart, A
    NUCLEAR SCIENCE AND ENGINEERING, 1992, 110 (04) : 316 - 329