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Strain control of orbital polarization and correlated metal-insulator transition in La2CoMnO6 from first principles
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10.1063/1.3662859
/content/aip/journal/apl/99/20/10.1063/1.3662859
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/20/10.1063/1.3662859

Figures

Image of FIG. 1.
FIG. 1.

(Color online) Total and partial DOS of Co 3d, Mn 3d, and O 2p orbitals calculated using the LSDA (U = 0 eV) and LSDA + U (U = 3 eV) method for the La2CoMnO6 (a) under compression, (b) in equilibrium, and (c) under tension. The vertical dashed line indicates the location of E F.

Image of FIG. 2.
FIG. 2.

(Color online) Orbital decomposed DOS of the Co ions in the La2CoMnO6 (a) under compression, (b) in equilibrium, and (c) under tension. The DOS was calculated using the LSDA + U method with the U of 3 eV. Corresponding spin-down electron density distributions around E F are illustrated in (e) through (g). The red asterisks in (a)–(c) label the orbitals which are used to draw the electron density distribution. The spin-down states contribute dominantly to the electron density.

Tables

Generic image for table
Table I.

The optimized lattice parameters and bond lengths and angles in the La2CoMnO6 under compression and tension, and in equilibrium. Calculations were performed using the LSDA method. The different in-plane lattice constants for the La2CoMnO6 under strains may be attributed to the constant volume maintained during relaxation.

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/content/aip/journal/apl/99/20/10.1063/1.3662859
2011-11-17
2014-04-20
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Strain control of orbital polarization and correlated metal-insulator transition in La2CoMnO6 from first principles
http://aip.metastore.ingenta.com/content/aip/journal/apl/99/20/10.1063/1.3662859
10.1063/1.3662859
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