Optical and magnetic properties of some XMnSb and Co(2)YZ Compounds: ab initio calculations
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Tarih
2017
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
WILEY-V C H VERLAG GMBH
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
In present work, our research is mainly focused on the electronic structures, optical, and magnetic properties of XMnSb (X = Ni, Cu, Pd), Co(2)YZ (Y = Ti; Z = Si, Ge, Sn), and Co(2)YZ (Y = Mn; Z = Al, Ga, Si) Heusler compounds by using ab initio calculations within the generalized gradient approximation. The calculations are performed by using the Vienna ab initio simulation package based on the density functional theory. The band structure of these Heusler alloys for majority spin and minority spin were calculated and the majority spin states cross the Fermi level and thus have the metallic character, while the minority spin states open the band gaps around the Fermi level and thus have the narrow-band semiconducting nature. We also find that these Heuslercompounds have the indirect band gaps in the minority spin channel. The real and imaginary parts of dielectric functions and hence the optical functions such as energy-loss function, the effective number of valance electrons and the effective optical dielectric constant for XMnSb and Co2YZ compounds were also calculated. In addition, we also show the variations of the total magnetic moment per f.u. and minority spin gap width of these compounds with optimized lattice constants: minority spin gap width decreases with increasing the lattice constants.
Açıklama
20th International Conference on Ternary and Multinary Compounds (ICTMC) -- SEP 05-09, 2016 -- Halle, GERMANY
WOS:000405267800024
WOS:000405267800024
Anahtar Kelimeler
Ab Initio, Electronic Structure, Heussler, Optical Properties
Kaynak
PHYSICA STATUS SOLIDI C: CURRENT TOPICS IN SOLID STATE PHYSICS, VOL 14 NO 6
WoS Q Değeri
N/A
Scopus Q Değeri
N/A
Cilt
14
Sayı
6
