| Yazarlar (2) |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
Prof. Dr. Hasan YILDIRIM
Karabük Üniversitesi, Türkiye |
| 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 (0 0 1) surfaces of E21 structure. The calculated magnetic moment of bulk structure is 3.00μB, 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. © 2010 Elsevier B.V. All rights reserved. |
| Anahtar Kelimeler |
| Ab initio calculations | Electronic structure | Half-metals | Perovskite | Surface energy |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | COMPUTATIONAL MATERIALS SCIENCE |
| Dergi ISSN | 0927-0256 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 01-2011 |
| Cilt No | 50 |
| Sayı | 3 |
| Sayfalar | 1212 / 1216 |
| Doi Numarası | 10.1016/j.commatsci.2010.11.027 |
| Makale Linki | https://linkinghub.elsevier.com/retrieve/pii/S092702561000649X |
| Atıf Sayıları | |
| WoS | 15 |
| SCOPUS | 17 |
| Google Scholar | 20 |
