zb-CrGe: A Possible Ferromagnetic Half-Semiconductor.

Autor:	M, Sarojini, Koppolu, Uma Mahendra Kumar
Předmět:	ELECTRONIC band structure DENSITY functional theory DENSITY of states BAND gaps
Zdroj:	Journal of Superconductivity & Novel Magnetism; Jan2024, Vol. 37 Issue 1, p191-195, 5p
Abstrakt:	We present density functional theory calculations of CrGe in zincblende form as a ferromagnetic half-semiconductor. The structural parameters of the new zb-CrGe have been derived from total energy calculations. Similarly, the ferromagnetic state is predicted as the ground state of the compound from the energy vs volume curves. Interestingly, the exchange and correlation functional LDA predicts a small band gap, making zb-CrGe a half-semiconductor, whereas GGA and PBESol functionals predict zb-CrGe as a gap-less half-semiconductor. The electronic band structure and density of states are analyzed to find the origin of the band gap in zb-CrGe. [ABSTRACT FROM AUTHOR]
Databáze:	Complementary Index
Externí odkaz:	Zobrazit plný text záznamu Full text from SpringerLink