Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds

Üniversitemizde ziyaretçi araştırmacı olan Doç. Dr. Gökhan Sürücü’nün yazarları arasında bulunduğu “Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds” başlıklı makale Physica B: Condensed Matter’da yayınlandı.

Structural, electronic, magnetic, mechanical and lattice dynamical properties of XCoBi (X: Ti, Zr, Hf) Half-Heusler compounds have been investigated according to density functional theory and generalized gradient approximation. Among α, β and γ structural phases, γ-phase structure has been found as the most stability characteristics depending on the calculated formation enthalpies, energy-volume dependencies and Cauchy pressures. Energy-volume plots of possible magnetic orders of γ-phase XCoBi compounds have been analyzed and the most stable order has been found as paramagnetic nature. The theoretical studies on γ-phase structures resulted in band gap energies of 0.96, 0.99 and 0.98 eV for TiCoBi, ZrCoBi and HfCoBi semiconducting compounds, respectively. Born-Huang criteria applied on elastic constants of interest compounds has indicated that γ-phase is also mechanically stable for all studied compounds. In addition, various mechanical, lattice dynamical and thermodynamical parameters of XCoBi compounds have been calculated in the present study.

Surucu, G., Isik, M., Candan, A., Wang, X., & Gullu, H. H. (2020). Investigation of structural, electronic, magnetic and lattice dynamical properties for XCoBi (X: Ti, zr, hf) half-heusler compounds. Physica B: Condensed Matter, 587 doi:10.1016/j.physb.2020.412146

Makaleye erişim için: https://www.sciencedirect.com/science/article/pii/S0921452620301587

Etiketler/Anahtar sözcükler:

Electronic structures, First principles, Half-Heusler, Phonon

Diğer Yazarlar:
Isik, M., Candan, A., Wang, X., & Gullu, H. H.

Ek Bilgiler:
This work was supported by the Ahi Evran University Research Project Unit under Project No PYO-KMY.4001.15.001 .