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Calculations of structural, elastic, electronic, magnetic and phonon properties of FeNiMnAl by the first principles      
Yazarlar
Şule Uğur
Gazi Üniversitesi, Türkiye
Doç. Dr. Ahmet İYİGÖR Doç. Dr. Ahmet İYİGÖR
Kırşehir Ahi Evran Üniversitesi, Türkiye
Özet
The electronic, elastic and dynamical properties of the quaternary alloy FeNiMnAl have been investigated using a pseudopotential plane wave method within the generalized gradient approximation (GGA). We determined the lattice parameters and the bulk modulus B. In addition, the elastic properties such as elastic constans (C-11, C-12 and C-44), the shear modulus G, the young modulus E, the poisson's ratio sigma and the B/G ratio are also given. The FeNiMnAl Heusler alloy exhibit a ferromagnetic half-metallic behavior with the total magnetic moment of 4.02 mu(B). The phonon dispersion of FeNiMnAl has been performed using the density functional theory and the direct method with 2x2x2 supercell.
Anahtar Kelimeler
half-metallic ferromagnets | elastic properties | phonon spectrum
Bildiri Türü Tebliğ/Bildiri
Bildiri Alt Türü Tam Metin Olarak Yayımlanan Tebliğ (Uluslararası Kongre/Sempozyum)
Bildiri Niteliği Web of Science Kapsamındaki Kongre/Sempozyum
Bildiri Dili İngilizce
Kongre Adı INTERNATIONAL CONFERENCE OF COMPUTATIONAL METHODS IN SCIENCES AND ENGINEERING 2014 (ICCMSE 2014)
Kongre Tarihi 04-04-2014 / 07-04-2014
Basıldığı Ülke Yunanistan
Basıldığı Şehir Athens