Magnetism of iron and nickel from rotationally invariant Hirsch-Fye quantum Monte Carlo calculations

被引：43

作者：

Belozerov, A. S. ^{[1
,2
]}

Leonov, I. ^{[3
]}

Anisimov, V. I. ^{[1
,2
]}

机构：

[1] Russian Acad Sci, Inst Met Phys, Ekaterinburg 620990, Russia

[2] Ural Fed Univ, Ekaterinburg 620990, Russia

[3] Univ Augsburg, Inst Phys, Ctr Elect Correlat & Magnetism, D-86135 Augsburg, Germany

来源：

PHYSICAL REVIEW B | 2013年 / 87卷 / 12期

基金：

俄罗斯基础研究基金会;

关键词：

MEAN-FIELD THEORY; AB-INITIO CALCULATIONS; ELECTRONIC-STRUCTURE; CORRELATED SYSTEMS; INFINITE DIMENSIONS; BAND-STRUCTURE; LDA++ APPROACH; NI; DENSITY; METAL;

D O I：

10.1103/PhysRevB.87.125138

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present a rotationally invariant Hirsch-Fye quantum Monte Carlo algorithm in which the spin rotational invariance of Hund's exchange is approximated by averaging over all possible directions of the spin quantization axis. We employ this technique to perform benchmark calculations for the two- and three-band Hubbard models on the infinite-dimensional Bethe lattice. Our results agree quantitatively well with those obtained using the continuous-time quantum Monte Carlo method with rotationally invariant Coulomb interaction. The proposed approach is employed to compute the electronic and magnetic properties of paramagnetic alpha iron and nickel. The obtained Curie temperatures agree well with experiment. Our results indicate that the magnetic transition temperature is significantly overestimated by using the density-density type of Coulomb interaction. DOI: 10.1103/PhysRevB.87.125138

引用

页数：8

共 80 条

[11] Evidence for strong Coulomb correlations in the metallic phase of vanadium dioxide
Belozerov, A. S.
Poteryaev, A. I.
Anisimov, V. I.
[J]. JETP LETTERS, 2011, 93 (02) : 70 - 74
[12] Magnetic Compton profiles of Fe and Ni corrected by dynamical electron correlations
Benea, D.
Minar, J.
Chioncel, L.
Mankovsky, S.
Ebert, H.
[J]. PHYSICAL REVIEW B, 2012, 85 (08):
[13] Dynamical singlets and correlation-assisted peierls transition in VO2 -: art. no. 026404
Biermann, S
Poteryaev, A
Lichtenstein, AI
Georges, A
[J]. PHYSICAL REVIEW LETTERS, 2005, 94 (02) : 1 - 4
[14] First-principles approach to the electronic structure of strongly correlated systems:: Combining the GW approximation and dynamical mean-field theory -: art. no. 086402
Biermann, S
Aryasetiawan, F
Georges, A
[J]. PHYSICAL REVIEW LETTERS, 2003, 90 (08) : 4
[15] Spectral function of ferromagnetic 3d metals:: A self-consistent LSDA+DMFT approach combined with the one-step model of photoemission
Braun, J.
Minaer, J.
Ebert, H.
Katsnelson, M. I.
Lichtenstein, A. I.
[J]. PHYSICAL REVIEW LETTERS, 2006, 97 (22)
[16] Numerical renormalization group method for quantum impurity systems
Bulla, Ralf
Costi, Theo A.
Pruschke, Thomas
[J]. REVIEWS OF MODERN PHYSICS, 2008, 80 (02) : 395 - 450
[17] EXACT DIAGONALIZATION APPROACH TO CORRELATED FERMIONS IN INFINITE DIMENSIONS - MOTT TRANSITION AND SUPERCONDUCTIVITY
CAFFAREL, M
KRAUTH, W
[J]. PHYSICAL REVIEW LETTERS, 1994, 72 (10) : 1545 - 1548
[18] Ab initio calculations of elastic and magnetic properties of Fe, Co, Ni, and Cr crystals under isotropic deformation -: art. no. 035116
Cerny, M
Pokluda, J
Sob, M
Friák, M
Sandera, P
[J]. PHYSICAL REVIEW B, 2003, 67 (03):
[19] Ab initio electronic structure calculations of correlated systems:: An EMTO-DMFT approach -: art. no. 235106
Chioncel, L
Vitos, L
Abrikosov, IA
Kollár, J
Katsnelson, MI
Lichtenstein, AI
[J]. PHYSICAL REVIEW B, 2003, 67 (23):
[20] Linear response approach to the calculation of the effective interaction parameters in the LDA+U method
Cococcioni, M
de Gironcoli, S
[J]. PHYSICAL REVIEW B, 2005, 71 (03):

← 1 2 3 4 5 6 7 8 →