Exchange interactions and magnetic phases of transition metal oxides: Benchmarking advanced ab initio methods

被引：68

作者：

Archer, T. ^{[1
,2
]}

Pemmaraju, C. D. ^{[1
,2
]}

Sanvito, S. ^{[1
,2
]}

Franchini, C. ^{[3
,4
]}

He, J. ^{[3
,4
]}

Filippetti, A. ^{[5
,6
]}

Delugas, P. ^{[5
,6
]}

Puggioni, D. ^{[5
,6
]}

Fiorentini, V. ^{[5
,6
]}

Tiwari, R. ^{[7
]}

Majumdar, P. ^{[7
]}

机构：

[1] Trinity Coll Dublin, Sch Phys, Dublin, Ireland

[2] Trinity Coll Dublin, CRANN, Dublin, Ireland

[3] Univ Vienna, Fac Phys, A-1090 Vienna, Austria

[4] Ctr Computat Mat Sci, A-1090 Vienna, Austria

[5] Univ Cagliari, CNR IOM, UOS Cagliari, I-09042 Monserrato, CA, Italy

[6] Univ Cagliari, Dipartimento Fis, I-09042 Monserrato, CA, Italy

[7] Harish Chandra Res Inst, Allahabad 211019, Uttar Pradesh, India

来源：

PHYSICAL REVIEW B | 2011年 / 84卷 / 11期

关键词：

INELASTIC NEUTRON-SCATTERING; DENSITY-FUNCTIONAL THEORY; HIGH-PRESSURE; ELECTRONIC-STRUCTURE; SPIN-WAVES; MNO; NIO; FEO; PARAMETERS; STABILITY;

D O I：

10.1103/PhysRevB.84.115114

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian Monte Carlo. The comparative first-principles analysis involves two promising beyond-local density functionals approaches, namely the hybrid density functional theory and the recently developed variational pseudo-self-interaction correction method, implemented with both plane-wave and atomic-orbital basis sets. The advanced functionals deliver a very satisfying rendition, curing the main drawbacks of the local functionals and improving over many other previous theoretical predictions. Furthermore, and most importantly, they convincingly demonstrate a degree of internal consistency, despite differences emerging due to methodological details (e.g., plane waves versus atomic orbitals).

引用

页数：14

共 83 条

[21]

FILIPPETTI A, ARXIV11065993V1

[22] Exchange coupling in transition metal monoxides: Electronic structure calculations [J].

Fischer, Guntram ;

Daene, Markus ;

Ernst, Arthur ;

Bruno, Patrick ;

Lueders, Martin ;

Szotek, Zdzislawa ;

Temmerman, Walter ;

Hergert, Wolfram .

PHYSICAL REVIEW B, 2009, 80 (01)

[23] Ground-state properties of multivalent manganese oxides: Density functional and hybrid density functional calculations [J].

Franchini, C. ;

Podloucky, R. ;

Paier, J. ;

Marsman, M. ;

Kresse, G. .

PHYSICAL REVIEW B, 2007, 75 (19)

[24] Density functional theory study of MnO by a hybrid functional approach [J].

Franchini, C ;

Bayer, V ;

Podloucky, R ;

Paier, J ;

Kresse, G .

PHYSICAL REVIEW B, 2005, 72 (04)

[25] Exceptionally strong magnetism in the 4d perovskites RTcO3 (R = Ca, Sr, Ba) [J].

Franchini, C. ;

Archer, T. ;

He, Jiangang ;

Chen, Xing-Qiu ;

Filippetti, A. ;

Sanvito, S. .

PHYSICAL REVIEW B, 2011, 83 (22)

[26] Structural, vibrational, and quasiparticle properties of the Peierls semiconductor BaBiO3: A hybrid functional and self-consistent GW plus vertex-corrections study [J].

Franchini, C. ;

Sanna, A. ;

Marsman, M. ;

Kresse, G. .

PHYSICAL REVIEW B, 2010, 81 (08)

[27] Polaronic Hole Trapping in Doped BaBiO3 [J].

Franchini, C. ;

Kresse, G. ;

Podloucky, R. .

PHYSICAL REVIEW LETTERS, 2009, 102 (25)

[28] THEORY OF THE ROLE OF COVALENCE IN THE PEROVSKITE-TYPE MANGANITES [LA,M(II)]MNO3 [J].

GOODENOUGH, JB .

PHYSICAL REVIEW, 1955, 100 (02) :564-573

[29]

Heyd J, 2006, J CHEM PHYS, V124, DOI [10.1063/1.2204597, 10.1063/1.1564060]

[30]

HUANG E, 1994, J GEOPHYS SOC CHINA, V37, P7

← 1 2 3 4 5 6 7 8 9 →