Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data
Yükleniyor...
Dosyalar
Tarih
2021
Dergi Başlığı
Dergi ISSN
Cilt Başlığı
Yayıncı
Elsevier
Erişim Hakkı
info:eu-repo/semantics/embargoedAccess
Özet
The characteristics of the electronic and phonon subsystems of lanthanum tetraboride (LaB4) studied using first-principles calculations. The calculated lattice parameters, as well as the positions of atomic, are satisfactorily consistent with the experimental data. The partial densities of states, band structure, Fermi surface, phonon dispersion curve of LaB4 are calculated and analysed. The reliability of the calculation results is confirmed by a satisfactory agreement between the calculated thermodynamic parameters of LaB4 (temperature changes in heat capacity, entropy, Gruneisen parameter and volume modulus) with experimental data.
Açıklama
*Özışık, Hacı ( Aksaray, Yazar ) *Deligöz, Engin ( Aksaray, Yazar )
Anahtar Kelimeler
Tetraborides, First-principles Calculations, Electronic Properties, Phonon Spectrum, Thermodynamic Properties, Low Temperature
Kaynak
Journal of Alloys and Compounds
WoS Q Değeri
Q1
Scopus Q Değeri
Q1
Cilt
862
Sayı
-
