Magnetic exchange in α-iron from ab initio calculations in the paramagnetic phase

被引：24

作者：

Igoshev, P. A. ^{[1
,2
]}

Efremov, A. V. ^{[1
]}

Katanin, A. A. ^{[1
,2
]}

机构：

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

[2] Ural Fed Univ, Ekaterinburg 620002, Russia

来源：

PHYSICAL REVIEW B | 2015年 / 91卷 / 19期

关键词：

ALLOYS; METALS;

D O I：

10.1103/PhysRevB.91.195123

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Applying the local density approximation (LDA) and dynamical mean field theory to paramagnetic alpha-iron, we reinvestigate the origin of its ferromagnetism. The analysis of local magnetic susceptibility shows that at sufficiently low temperatures T < 1500 K, both e(g) and t(2g) states equally contribute to the formation of the effective magnetic moment with spin S = 1. The self-energy of t(2g) states shows sizable deviations from Fermi-liquid form, which accompany earlier found nonquasiparticle form of e(g) states. By considering the nonuniform magnetic susceptibility we find that the nonquasiparticle form of e(g) states is crucial for ferromagnetic instability in alpha-iron. The main contribution to the exchange interaction, renormalized by the effects of electron interaction, comes from the hybridization between t(2g) and e(g) states. We furthermore suggest the effective spin-fermion model for alpha-iron, which allows us to estimate the exchange interaction from paramagnetic phase, which is in agreement with previous calculations in the ordered state within the LDA approaches.

引用

页数：6

共 25 条

[1] Quantum-critical theory of the spin fermion model and its application to cuprates: normal state analysis [J].

Abanov, A ;

Chubukov, AV ;

Schmalian, J .

ADVANCES IN PHYSICS, 2003, 52 (03) :119-218

[2] Rotationally invariant exchange interaction: The case of paramagnetic iron [J].

Anisimov, V. I. ;

Belozerov, A. S. ;

Poteryaev, A. I. ;

Leonov, I. .

PHYSICAL REVIEW B, 2012, 86 (03)

[3] BAND STRUCTURE OF TRANSITION METALS AND THEIR ALLOYS [J].

GOODENOUGH, JB .

PHYSICAL REVIEW, 1960, 120 (01) :67-83

[4] Magnetic fluctuations and itinerant ferromagnetism in two-dimensional systems with Van Hove singularities [J].

Igoshev, P. A. ;

Katanin, A. A. ;

Irkhin, V. Yu. .

JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS, 2007, 105 (05) :1043-1056

[5] Magnetic fluctuations and effective magnetic moments in γ-iron due to electronic structure peculiarities [J].

Igoshev, P. A. ;

Efremov, A. V. ;

Poteryaev, A. I. ;

Katanin, A. A. ;

Anisimov, V. I. .

PHYSICAL REVIEW B, 2013, 88 (15)

[6]

Irkhin V. Yu., 1993, J PHYS CONDENS MATT, V5, P8763

[7] Orbital-selective formation of local moments in α-iron: First-principles route to an effective model [J].

Katanin, A. A. ;

Poteryaev, A. I. ;

Efremov, A. V. ;

Shorikov, A. O. ;

Skornyakov, S. L. ;

Korotin, M. A. ;

Anisimov, V. I. .

PHYSICAL REVIEW B, 2010, 81 (04)

[8] Comparing pertinent effects of antiferromagnetic fluctuations in the two- and three-dimensional Hubbard model [J].

Katanin, A. A. ;

Toschi, A. ;

Held, K. .

PHYSICAL REVIEW B, 2009, 80 (07)

[9] Free energy of bcc iron:: Integrated ab initio derivation of vibrational, electronic, and magnetic contributions [J].

Koermann, F. ;

Dick, A. ;

Grabowski, B. ;

Hallstedt, B. ;

Hickel, T. ;

Neugebauer, J. .

PHYSICAL REVIEW B, 2008, 78 (03)

[10] Finite-temperature magnetism of transition metals:: An ab initio dynamical mean-field theory -: art. no. 067205 [J].

Lichtenstein, AI ;

Katsnelson, MI ;

Kotliar, G .

PHYSICAL REVIEW LETTERS, 2001, 87 (06) :67205-1

← 1 2 3 →