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First-principles insights on the magnetism of cubic SrTi1 x Co x O3 δ
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10.1063/1.4729830
/content/aip/journal/apl/100/25/10.1063/1.4729830
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/25/10.1063/1.4729830

Figures

Image of FIG. 1.
FIG. 1.

2 × 2 × 2 supercells: (a) STO with lattice parameter a. (b–d) SrTi0.75Co0.25O3 for Co nn distance (b) = a, (c) , and (d) . In (b–d), the Sr atoms are omitted.

Image of FIG. 2.
FIG. 2.

FM energies for different valence spin states and O vacancies created at . provides gs and us.

Image of FIG. 3.
FIG. 3.

Resolved and density of states for Co ions: (a) Stoichiometric STCO (g state in Table III). (b) Oxygen deficient STCO (g state in Table IV).

Tables

Generic image for table
Table I.

STO and SCO properties (E is given with respect to the ground state (gs) energy).

Generic image for table
Table II.

Sr+2 for one Co.

Generic image for table
Table III.

Sr+2 properties for x = 0.25.

Generic image for table
Table IV.

Sr+2 properties for .

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/content/aip/journal/apl/100/25/10.1063/1.4729830
2012-06-19
2014-04-18
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First-principles insights on the magnetism of cubic SrTi1−xCoxO3−δ
http://aip.metastore.ingenta.com/content/aip/journal/apl/100/25/10.1063/1.4729830
10.1063/1.4729830
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