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pro vyhledávání: '"Qing Miao"'
Publikováno v:
Journal of Physics: Condensed Matter. 27:315702
Special quasi-random structure (SQS) and coherent potential approximation (CPA) are techniques widely employed in the first-principles calculations of random alloys. Here we scrutinize these approaches by focusing on the local lattice distortion (LLD
Publikováno v:
Journal of Physics: Condensed Matter. 26:055602
By applying the on-site Coulomb interaction (Hubbard term U) to the Ti d orbital, the influence of electron localization on the electronic structure as well as the transport of oxygen vacancies (VO) in rutile was investigated. With U = 4.5 eV, the po
Autor:
Qing-Miao Hu, Erna Krisztina Delczeg-Czirjak, Guisheng Wang, Kalevi Kokko, Levente Vitos, Börje Johansson
Publikováno v:
Journal of Physics: Condensed Matter. 25:085401
Ab initio calculations, based on the exact muffin-tin orbitals method are used to determine the elastic properties of Cu-Au alloys with Au/Cu ratio 1/3. The compositional disorder is treated within the coherent potential approximation. The lattice pa