γ and β cerium:: LDA+U calculations of ground-state parameters

被引：181

作者：

Amadon, B. ^{[1
]}

Jollet, F. ^{[1
]}

Torrent, M. ^{[1
]}

机构：

[1] CEA, Dept Phys Theor & Appl, F-91297 Arpajon, France

来源：

PHYSICAL REVIEW B | 2008年 / 77卷 / 15期

关键词：

D O I：

10.1103/PhysRevB.77.155104

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

In this paper, we present a study of the beta phase of cerium. We show that this is a correlated phase like gamma cerium. Their structural parameters and the antiferromagnetic ground state of beta Cerium are correctly described within the local density approximation with a Hubbard parameter U (LDA+U). We also discuss the problem of the search for the ground state of the system. The calculations are done within the projector augmented wave framework.

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页数：10

相关论文

共 65 条

[1]

Alperin H.A., 1962, J PHYS SOC JAPAN SB3, V17, P12

[2] The α-γ transition of cerium is entropy driven [J].

Amadon, B ;

Biermann, S ;

Georges, A ;

Aryasetiawan, F .

PHYSICAL REVIEW LETTERS, 2006, 96 (06)

[3] 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

[4] First-principles calculations of the electronic structure and spectra of strongly correlated systems: dynamical mean-field theory [J].

Anisimov, VI ;

Poteryaev, AI ;

Korotin, MA ;

Anokhin, AO ;

Kotliar, G .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (35) :7359-7367

[5] DENSITY-FUNCTIONAL CALCULATION OF EFFECTIVE COULOMB INTERACTIONS IN METALS [J].

ANISIMOV, VI ;

GUNNARSSON, O .

PHYSICAL REVIEW B, 1991, 43 (10) :7570-7574

[6] First-principles calculations of the electronic structure and spectra of strongly correlated systems: The LDA+U method [J].

Anisimov, VI ;

Aryasetiawan, F ;

Lichtenstein, AI .

JOURNAL OF PHYSICS-CONDENSED MATTER, 1997, 9 (04) :767-808

[7] Calculations of Hubbard U from first-principles [J].

Aryasetiawan, F. ;

Karlsson, K. ;

Jepsen, O. ;

Schoenberger, U. .

PHYSICAL REVIEW B, 2006, 74 (12)

[8] Implementation of the projector augmented-wave LDA+U method:: Application to the electronic structure of NiO [J].

Bengone, O ;

Alouani, M ;

Blöchl, P ;

Hugel, J .

PHYSICAL REVIEW B, 2000, 62 (24) :16392-16401

[9] Evaluation of the rotation matrices in the basis of real spherical harmonics [J].

Blanco, MA ;

Florez, M ;

Bermejo, M .

THEOCHEM-JOURNAL OF MOLECULAR STRUCTURE, 1997, 419 :19-27

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

BLOCHL, PE .

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

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