The first principle study of and
Yazarlar (1)
Prof. Dr. Mustafa ÖZDURAN Kırşehir Ahi Evran Üniversitesi, Türkiye
| Makale Türü | Özgün Makale (SCOPUS dergilerinde yayınlanan tam makale) | ||
| Dergi Adı | AIP Conference Proceedings | ||
| Makale Dili | – | Basım Tarihi | 10-2014 |
| Cilt / Sayı / Sayfa | 1618 / 1 / 178–181 | DOI | – |
| Makale Linki | https://pubs.aip.org/aip/acp/article-abstract/1618/1/178/903544 | ||
| UAK Araştırma Alanları |
Yoğun Madde Fiziği
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| Özet |
| We computed the electronic structure, elastic moduli, vibrational properties, and and alloys in the cubic L21 structure. The obtained equilibrium lattice constants of these alloys are in good agreement with available data. In cubic systems, there are three independent elastic constants, namely , and . We calculated elastic constants in L21 structure for and using the energy-strain method. The electronic band structure, total and partial density of states for these alloys were investigated within density functional theory using the plane-wave pseudopotential method implemented in Quantum-Espresso program package. From band structure, total and projected density of states, we observed metallic characters of these compounds. The electronic calculation indicate that the predominant contributions of the density of states at Fermi level come from the Ni 3d states and Sc 3d states for … |
| Anahtar Kelimeler |
