Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

Arıkan, Nihat; İYİGÖR, AHMET; CANDAN, ABDULLAH; Uğur, Şule; Charifi, Zoulikha; Baaziz, Hakim; Uğur, Gökay

doi:10.1007/s10853-014-8113-7

Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

Yazarlar (7)
Nihat Arıkan Kırşehir Ahi Evran Üniversitesi, Türkiye
Doç. Dr. Ahmet İYİGÖR Kurum Bilgileri Teknik Bilimler Meslek Yüksekokulu Elektrik ve Enerji Yenilenebilir Enerji Teknikerliği Pr. Özgeçmiş Sayfası İletişim Bilgileri: (386)280-4879 Kırşehir Ahi Evran Üniversitesi, Türkiye
Prof. Dr. Abdullah CANDAN Kurum Bilgileri Teknik Bilimler Meslek Yüksekokulu Elektrik ve Enerji Yenilenebilir Enerji Teknikerliği Pr. Özgeçmiş Sayfası İletişim Bilgileri: (386)280-3059 Kırşehir Ahi Evran Üniversitesi, Türkiye
Şule Uğur Gazi Üniversitesi, Türkiye
Zoulikha Charifi
Hakim Baaziz
Gökay Uğur Gazi Üniversitesi, Türkiye

Devamını Göster

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 yayınlanan tam makale
Dergi Adı	JOURNAL OF MATERIALS SCIENCE
Dergi ISSN	0022-2461 Wos Dergi Scopus Dergi
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

BM Sürdürülebilir Kalkınma Amaçları

Atıf Sayıları
WoS	40
SCOPUS	40
Google Scholar	51

Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

Akademisyenler > Ahmet İYİGÖR > Yayın Detayı

Electronic and phonon properties of the full-Heusler alloys X2YAl (X = Co, Fe and Y = Cr, Sc): a density functional theory study

Paylaş