Ab initio charge, spin and orbital energy scales in LaMnO3

被引：20

作者：

Tyer, R ^{[1
]}

Temmerman, WM

Szotek, Z

Banach, G

Svane, A

Petit, L

Gehring, GA

机构：

[1] SERC, Daresbury Lab, Warrington WA4 4AD, Cheshire, England

[2] Univ Sheffield, Dept Phys & Astron, Sheffield S3 7RH, S Yorkshire, England

[3] Aarhus Univ, Dept Phys & Astron, DK-8000 Aarhus, Denmark

来源：

EUROPHYSICS LETTERS | 2004年 / 65卷 / 04期

关键词：

D O I：

10.1209/epl/i2003-10117-0

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The first-principles SIC-LSD theory is utilized to study electronic, magnetic and orbital phenomena in LaMnO3. The correct ground state is found, which is antiferro orbitally ordered with the spin magnetic moments antiferromagnetically aligned. Jahn-Teller energies are found to be the largest energy scale. In addition, it is the Jahn-Teller interaction which is the dominant effect in realizing orbital order, and the electronic effects alone do not suffice.

引用

页码：519 / 525

页数：7

共 21 条

[1] Resonant x-ray scattering study of magnetic and orbital order in KCuF3 -: art. no. 174425 [J].

Caciuffo, R ;

Paolasini, L ;

Sollier, A ;

Ghigna, P ;

Pavarini, E ;

van den Brink, J ;

Altarelli, M .

PHYSICAL REVIEW B, 2002, 65 (17) :1-9

[2] Mixed-valence manganites [J].

Coey, JMD ;

Viret, M ;

von Molnár, S .

ADVANCES IN PHYSICS, 1999, 48 (02) :167-293

[3] CRYSTALLOGRAPHIC AND MAGNETIC STRUCTURES OF LA1-XBAXMN1-XMEXO3 (ME = MN OR TI) [J].

ELEMANS, JBA ;

VANLAAR, B ;

VANDERVE.KR ;

LOOPSTRA, BO .

JOURNAL OF SOLID STATE CHEMISTRY, 1971, 3 (02) :238-&

[4] 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

[5] Exchange interactions in NiO and at the NiO(100) surface -: art. no. 064434 [J].

Ködderitzsch, D ;

Hergert, W ;

Temmerman, WM ;

Szotek, Z ;

Ernst, A ;

Winter, H .

PHYSICAL REVIEW B, 2002, 66 (06) :644341-644349

[6] Orbital ordering in paramagnetic LaMnO3 and KCuF3 -: art. no. 172413 [J].

Medvedeva, JE ;

Korotin, MA ;

Anisimov, VI ;

Freeman, AJ .

PHYSICAL REVIEW B, 2002, 65 (17) :1724131-1724134

[7] Cooperative Jahn-Teller effect and electron-phonon coupling in La(1-x)A(x)MnO(3) [J].

Millis, AJ .

PHYSICAL REVIEW B, 1996, 53 (13) :8434-8441

[8] Orbital ordering in LaMnO3:: Electron-electron and electron-lattice interactions -: art. no. 144403 [J].

Okamoto, S ;

Ishihara, S ;

Maekawa, S .

PHYSICAL REVIEW B, 2002, 65 (14) :1-8

[9] SELF-INTERACTION CORRECTION TO DENSITY-FUNCTIONAL APPROXIMATIONS FOR MANY-ELECTRON SYSTEMS [J].

PERDEW, JP ;

ZUNGER, A .

PHYSICAL REVIEW B, 1981, 23 (10) :5048-5079

[10] Density-functional description of the electronic structure of LaMO(3) (M=Sc, Ti, V, Cr, Mn, Fe, Co, Ni) [J].

Pickett, WE ;

Singh, DJ .

PHYSICAL REVIEW B, 1996, 53 (11) :7550-7550

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