Thermodynamic phase diagrams, thermoelectric, and half-metallic properties of KCaX2(X=N, O) and their [001] films

• Published in: Indian journal of physics Vol. 97; no. 4; pp. 1071 - 1086
• Main Authors: Nezhad, Kobra Ghafouri, Boochani, Arash, Nia, Borhan Arghavani, Rezaee, Sahar
• Format: Journal Article
• Language: English
• Published: New Delhi Springer India 01.04.2023; Springer Nature B.V
• Subjects: Astrophysics and Astroparticles; Density functional theory; Electronic structure; Ferromagnetism; Figure of merit; Original Paper; Phase diagrams; Physics; Physics and Astronomy; Polarization (spin alignment); Thermoelectricity; Valence band; DFT; Thermodynamic phase diagram; Half-metallic; (X=C, N, O) film; Elastic properties; KCaX; Thermoelectric properties

Applying density functional theory (DFT) calculations, a report on the electronic structure of two full-Heusler combinations KCaX 2 (X=N, O) and their [001] films is presented. Examination of elastic parameters and phase diagrams provided that KCaN 2 and KCaO 2 bulk structures as well as their four...