First-Principles Study on PdMnSn and PtMnSn Compounds inC1(b)Structure
Yükleniyor...
Tarih
2020
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
PLEIADES PUBLISHING INC
Erişim Hakkı
info:eu-repo/semantics/closedAccess
Özet
The phase stability, the electronic, mechanic and lattice dynamical properties ofC1(b)-type PdMnSn and PtMnSn compounds were investigated using first principles density functional calculations within the generalized gradient approximation. The computed lattice constants of PdMnSn and PtMnSn compounds were in line with the experimental and theoretical data in the published literature. The elastic constants in theC1(b)structure for PdMnSn and PtMnSn compounds were carried out using the energy-strain method. The computed values of three independent elastic constants, both compounds are mechanically stable in theC1-type crystal structure and met the stability criteria. The electronic structure, total and partial density values of states, and total magnetic moment of these compounds were calculated and the evaluations were carried out by comparing with the existing results. Dynamic properties of PdMnSn and PtMnSn compounds were obtained using the density functional perturbation theory. Both of the compounds were dynamically stable due to the absence of the imaginary phonon frequencies. In addition, it was found that the compounds had a rapid rise in specific heat capacities from 0 to 300 K.
Açıklama
YILDIZ, Yasin Gokturk/0000-0002-1391-1888; YILDIZ, Gokcen DIKICI/0000-0002-5751-0795
Anahtar Kelimeler
Kaynak
JOURNAL OF EXPERIMENTAL AND THEORETICAL PHYSICS
WoS Q Değeri
Q3
Scopus Q Değeri
Q3
Cilt
130
Sayı
5
Künye
Bu makale açık erişimli değildir.
