Electronic structure and surface properties of cubic perovskite oxide BaMnO3
Küçük Resim Yok
Tarih
2011
Yazarlar
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
We present the electronic, magnetic, and structural properties of the cubic perovskite oxide BaMnO3 in both bulk and surface geometry. BaMnO3 is reported as keeping the cubic phase even at low temperatures. The calculations are based on the density functional theory (DFT) within plane-wave pseudopotential method and spin-polarized Generalized Gradient Approximation (GGA) of the exchange-correlation functional. The systems studied are treated in ferromagnetic order. The structures of electronic bands and density of states of the systems show half-metallic behavior in both bulk and BaO- and MnO2-terminated (001) surfaces of E2(1) structure. The calculated magnetic moment of bulk structure is 3.00 mu(B), which is largely conserved at surface geometries. Average surface and relaxation energies are also calculated. The rumpling of atoms in relaxed surfaces is determined. It is seen that the relaxation of oxygen relative to metal ion is always in outward direction for both terminations indicating a positive rumpling. (C) 2010 Elsevier B.V. All rights reserved.
Açıklama
Anahtar Kelimeler
Ab initio calculations, Perovskite, Electronic structure, Half-metals, Surface energy
Kaynak
Computational Materials Science
WoS Q Değeri
Q2
Scopus Q Değeri
Q1
Cilt
50
Sayı
3
