Electronic structure of antiferromagnetic PbCrO3 001 surfaces
Yazarlar (3)
Hasan Yildirim Karabük Üniversitesi, Türkiye
Savaş Aduk Karabük Üniversitesi, Türkiye
Prof. Dr. Gökhan GÖKOĞLU Karabük Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SSCI, AHCI, SCI, SCI-Exp dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | Journal of Alloys and Compounds (Q1) | ||
| Dergi ISSN | 0925-8388 Wos Dergi Scopus Dergi | ||
| Dergi Tarandığı Indeksler | SCI-Expanded | ||
| Makale Dili | İngilizce | Basım Tarihi | 09-2011 |
| Kabul Tarihi | – | Yayınlanma Tarihi | 01-09-2011 |
| Cilt / Sayı / Sayfa | 509 / 38 / 9284–9288 | DOI | 10.1016/j.jallcom.2011.06.096 |
| Makale Linki | http://linkinghub.elsevier.com/retrieve/pii/S0925838811014095 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| Surfaces of cubic perovksite PbCrO3 in (001) plane are investigated through density functional theory. The plane wave pseudopotential method is applied with generalized gradient approximation scheme. Hubbard U correction (GGA+U) is included in all calculations in order to simulate on-site Coulomb interactions between Cr–d states. Two types of terminations, namely, PbO- and CrO2-terminations are considered in construction of the surfaces. Surfaces of both terminations show convergence at 9-layer slab geometry. The density of states calculations on the converged slab geometry yield a metallic behavior for both PbO- and CrO2-terminations. Both metal atoms, Pb and Cr, in the uppermost layer of the respective terminations, have inward atomic relaxations much larger in magnitude than the oxygen atoms of the respective layer. However, Cr atoms which are labeled as up and down according to their spin … |
| Anahtar Kelimeler |
| Atomic scale structure | Computer simulations | Electronic properties | Oxide materials |
Science Direct
Electronic structure of antiferromagnetic PbCrO3 001 surfaces
| Atıf Sayıları | |
| Web of Science | 5 |
| Scopus | 5 |
| Google Scholar | 5 |