Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data

Sürücü, GÖKHAN; Ozisik, H.; Deligoz, E.; Shein, I.; Matovnikov, A.; Mitroshenkov, N.; Morozov, A.; Novikov, V.

doi:10.1016/j.jallcom.2020.158020

Electronic and thermodynamic properties of lanthanum tetraboride on low-temperature experimental and ab-initio calculation data

Atıf İçin Kopyala

Sürücü G., Ozisik H., Deligoz E., Shein I. R., Matovnikov A., Mitroshenkov N., ...Daha Fazla

JOURNAL OF ALLOYS AND COMPOUNDS, cilt.862, 2021 (SCI-Expanded)

Yayın Türü: Makale / Tam Makale
Cilt numarası: 862
Basım Tarihi: 2021
Doi Numarası: 10.1016/j.jallcom.2020.158020
Dergi Adı: JOURNAL OF ALLOYS AND COMPOUNDS
Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED)
Anahtar Kelimeler: Tetraborides, First-principles calculations, Electronic properties, Phonon spectrum, Thermodynamic properties, Low temperature
Gazi Üniversitesi Adresli: Hayır

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. (C) 2020 Elsevier B.V. All rights reserved.