[HTML][HTML] Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations
Density functional theory calculations were carried out for three entropic rocksalt oxides,(Mg
0.1 Co 0.1 Ni 0.1 Cu 0.1 Zn 0.1) O 0.5, termed J14, and J14+ Li and J14+ Sc, to understand
the role of charge neutrality and electronic states on their properties, and to probe whether
simple expressions may exist that predict stability. The calculations predict that the average
lattice constants of the ternary structures provide good approximations to that of the random
structures. For J14, Bader charges are transferable between the binary, ternary, and random …
0.1 Co 0.1 Ni 0.1 Cu 0.1 Zn 0.1) O 0.5, termed J14, and J14+ Li and J14+ Sc, to understand
the role of charge neutrality and electronic states on their properties, and to probe whether
simple expressions may exist that predict stability. The calculations predict that the average
lattice constants of the ternary structures provide good approximations to that of the random
structures. For J14, Bader charges are transferable between the binary, ternary, and random …
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