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Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study       
Yazarlar
Nihat Arıkan
Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Ahmet İYİGÖR Doç. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Abdullah CANDAN Doç. Dr. Abdullah CANDAN
Kırşehir Ahi Evran Üniversitesi, Türkiye
Şule Uğur
Gazi Üniversitesi, Türkiye
Zoulikha Charifi
Hakim Baaziz
Gökay Uğur
Gazi Üniversitesi, Türkiye
Özet
First-principle calculations have been carried out on the structural, electronic, elastic, and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc). The calculations predict that the Fe2CrAl and Co2CrAl are half-metallic ferromagnets at the equilibrium lattice constant with a minority-spin energy gap of 0.2912 and 0.668 eV, respectively. Fe2ScAl exhibit a gap in the majority density of states, with a few states at the Fermi level and about 0.217 states eV(-1), unlike the other Heusler compounds; due to this, it is considered a false half metal, and Co2ScAl is considered a non-magnetic compound. The elastic constants were derived from the slopes of the acoustic branches in the phonon-dispersion curve. The calculated lattice constants, bulk modulus, and first-order pressure derivative of the bulk modulus are reported for the L2(1) structure and compared with previous values. Phonon-dispersion curves were obtained using the first-principle linear-response approach of the density-functional perturbation theory. The specific heat capacity at a constant volume C (V) of X2YAl (X = Co, Fe and Y = Cr, Sc) alloys is calculated and discussed.
Anahtar Kelimeler
Makale Türü Özgün Makale
Makale Alt Türü SSCI, AHCI, SCI, SCI-Exp dergilerinde yayımlanan tam makale
Dergi Adı JOURNAL OF MATERIALS SCIENCE
Dergi ISSN 0022-2461
Dergi Tarandığı Indeksler SCI-Expanded
Makale Dili İngilizce
Basım Tarihi 06-2014
Cilt No 49
Sayı 12
Sayfalar 4180 / 4190
Doi Numarası 10.1007/s10853-014-8113-7
Makale Linki http://link.springer.com/10.1007/s10853-014-8113-7
Talent Yazılım
UNIS: Akademik Veri Yönetim Sistemi
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