Effect of magnetic disorder and strong electron correlations on the thermodynamics of CrN

被引：139

作者：

Alling, B. ^{[1
]}

Marten, T. ^{[1
]}

Abrikosov, I. A. ^{[1
]}

机构：

[1] Linkoping Univ, IFM, Dept Phys Chem & Biol, SE-58183 Linkoping, Sweden

来源：

PHYSICAL REVIEW B | 2010年 / 82卷 / 18期

基金：

瑞典研究理事会;

关键词：

AUGMENTED-WAVE METHOD; BULK MODULUS; QUESTIONABLE COLLAPSE; GROUND-STATE; COATINGS; METALS; 1ST-PRINCIPLES; TEMPERATURE; TRANSITIONS; ALUMINUM;

D O I：

10.1103/PhysRevB.82.184430

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We use first-principles calculations to study the effect of magnetic disorder and electron correlations on the structural and thermodynamic properties of CrN. We illustrate the usability of a special quasirandom structure supercell treatment of the magnetic disorder by comparing with coherent potential approximation calculations and with a complementary magnetic sampling method. The need of a treatment of electron correlations effects beyond the local density approximation is proven by a comparison of LDA+U calculations of structural and electronic properties with experimental results. When magnetic disorder and strong electron correlations are taken into account simultaneously, pressure-and temperature-induced structural and magnetic transitions in CrN can be understood.

引用

页数：9

共 46 条

[1] Competition between magnetic structures in the Fe rich fcc FeNi alloys [J].

Abrikosov, I. A. ;

Kissavos, A. E. ;

Liot, F. ;

Alling, B. ;

Simak, S. I. ;

Peil, O. ;

Ruban, A. V. .

PHYSICAL REVIEW B, 2007, 76 (01)

[2] Comparison of thermodynamic properties of cubic Cr1-xAlxN and Ti1-xAlxN from first-principles calculations [J].

Alling, B. ;

Marten, T. ;

Abrikosov, I. A. ;

Karimi, A. .

JOURNAL OF APPLIED PHYSICS, 2007, 102 (04)

[3] Mixing and decomposition thermodynamics of c-Ti1-xAlxN from first-principles calculations [J].

Alling, B. ;

Ruban, A. V. ;

Karimi, A. ;

Peil, O. E. ;

Simak, S. I. ;

Hultman, L. ;

Abrikosov, I. A. .

PHYSICAL REVIEW B, 2007, 75 (04)

[4] Theory of the ferromagnetism in Ti1-xCrxN solid solutions [J].

Alling, B. .

PHYSICAL REVIEW B, 2010, 82 (05)

[5] Effect of thermal expansion, electronic excitations, and disorder on the Curie temperature of Ni1-xCuxMnSb alloys [J].

Alling, B. ;

Ruban, A. V. ;

Abrikosov, I. A. .

PHYSICAL REVIEW B, 2009, 79 (13)

[6] Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study [J].

Alling, B. ;

Karimi, A. ;

Abrikosov, I. A. .

SURFACE & COATINGS TECHNOLOGY, 2008, 203 (5-7) :883-886

[7] Questionable collapse of the bulk modulus in CrN [J].

Alling, Bjorn ;

Marten, Tobias ;

Abrikosov, Igor A. .

NATURE MATERIALS, 2010, 9 (04) :283-284

[8] BAND THEORY AND MOTT INSULATORS - HUBBARD-U INSTEAD OF STONER-I [J].

ANISIMOV, VI ;

ZAANEN, J ;

ANDERSEN, OK .

PHYSICAL REVIEW B, 1991, 44 (03) :943-954

[9] Evidence for a Correlated Insulator to Antiferromagnetic Metal Transition in CrN [J].

Bhobe, P. A. ;

Chainani, A. ;

Taguchi, M. ;

Takeuchi, T. ;

Eguchi, R. ;

Matsunami, M. ;

Ishizaka, K. ;

Takata, Y. ;

Oura, M. ;

Senba, Y. ;

Ohashi, H. ;

Nishino, Y. ;

Yabashi, M. ;

Tamasaku, K. ;

Ishikawa, T. ;

Takenaka, K. ;

Takagi, H. ;

Shin, S. .

PHYSICAL REVIEW LETTERS, 2010, 104 (23)

[10] PROJECTOR AUGMENTED-WAVE METHOD [J].

BLOCHL, PE .

PHYSICAL REVIEW B, 1994, 50 (24) :17953-17979

← 1 2 3 4 5 →