Surface energy and excess charge in (1x2)-reconstructed rutile TiO2(110) from DFT plus U calculations
PHYSICAL REVIEW B, cilt.84, sa.11, 2011 (SCI-Expanded, Scopus)
- Yayın Türü: Makale / Tam Makale
- Cilt numarası: 84 Sayı: 11
- Basım Tarihi: 2011
- Doi Numarası: 10.1103/physrevb.84.115407
- Dergi Adı: PHYSICAL REVIEW B
- Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
- Açık Arşiv Koleksiyonu: AVESİS Açık Erişim Koleksiyonu
- TED Üniversitesi Adresli: Hayır
Özet
Physically reasonable electronic structures of reconstructed rutile TiO2(110)-(1x2) surfaces were studied using density functional theory (DFT) supplemented with Hubbard U on-site Coulomb repulsion acting on the d electrons, the so called DFT + U approach. Two leading reconstruction models proposed by Onishi and Iwasawa [Surf. Sci. Lett. 313, 783 (1994)] and Park and coworkers [Phys. Rev. B 75, 245415 (2007)] were compared in terms of their thermodynamic stabilities.