| Yazarlar (3) |
Aytaç Erkişi
Hacettepe Üniversitesi, Türkiye |
|
Erdem Kamil Yıldırım
Kırıkkale Üniversitesi, Türkiye |
Prof. Dr. Gökhan GÖKOĞLU
Karabük Üniversitesi, Türkiye |
| Özet |
| We present the electronic, magnetic and structural properties of the magnetic transition metal oxides PbMO3 (M=Fe, Co, Ni) in cubic perovskite structure. The calculations are based on the density functional theory (DFT) within plane-wave pseudopotential method and local spin density approximation (LSDA) of the exchange-correlation functional. Onsite Coulomb interaction is also included in calculations (LSDA + U). The systems are considered in ferromagnetic (FM) and G-type antiferromagnetic (G-AFM) order. FM structures are energetically more favored than G-AFM and than non-magnetic states for all the systems studied. The spin-polarized electronic band structures show that all the structures have metallic property in FM order without Hubbard-U interaction (Ueff = 0). However, the inclusion of on-site Coulomb interaction (Ueff = 7 eV) opens a semiconducting gap for majority spin channel of PbFeO3 and of PbNiO3 resulting in a half-metallic character. PbCoO3 system remains as metallic with LSDA + U scheme. Bonding features of all structures are largely determined by the hybridizations between O-p and d-states of transition metal atoms. The partial magnetic moment of Fe atom in PbFeO3 is enhanced by inclusion of Hubbard-U interaction (2.55 μB R 3.78 μB). Total magnetic moments of half-metallic PbFeO3 and of PbNiO3 compounds are very close to integer values. |
| Anahtar Kelimeler |
| Ab initio calculations | Electronic structure | Oxides |
| Makale Türü | Özgün Makale |
| Makale Alt Türü | SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale |
| Dergi Adı | INTERNATIONAL JOURNAL OF MODERN PHYSICS B |
| Dergi ISSN | 0217-9792 Wos Dergi Scopus Dergi |
| Dergi Tarandığı Indeksler | SCI-Expanded |
| Dergi Grubu | Q2 |
| Makale Dili | İngilizce |
| Basım Tarihi | 11-2014 |
| Cilt No | 28 |
| Sayı | 29 |
| Sayfalar | 1450205 / 0 |
| Doi Numarası | 10.1142/S0217979214502051 |
| Makale Linki | http://www.worldscientific.com/doi/abs/10.1142/S0217979214502051 |
| Atıf Sayıları | |
| WoS | 11 |
| SCOPUS | 11 |
| Google Scholar | 15 |
