Hybrid density functional theory benchmark study on lithium manganese oxides
نویسندگان
چکیده
منابع مشابه
Structural stability of lithium manganese oxides
We have studied stability of lithium-manganese oxides using density functional theory in the local density and generalized gradient approximation ~GGA!. In particular, the effect of spin-polarization and magnetic ordering on the relative stability of various structures is investigated. At all lithium compositions the effect of spin polarization is large, although it does not affect different st...
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ژورنال
عنوان ژورنال: Physical Review B
سال: 2020
ISSN: 2469-9950,2469-9969
DOI: 10.1103/physrevb.101.205113