Author:
Li Hui-Ping ,Hou Zhu-Feng ,Huang Mei-Chun ,Zhu Zi-Zhong
Abstract
An ab initio method with mixed-basis norm-conserving non-local
pseudo-potentials has been employed to investigate the electronic
structures of LiMgN. The band structure, electronic density of states
and charge density contour plot of LiMgN are also presented. By the
calculation, we have found that LiMgN with a zincblende-type structure
was an indirect gap semiconductor, and the value of indirect
(Γ-X) energy band gap under the local density approximation was
2.97 eV. In addition, the strong covalent character for Li-N and Mg-N
has also been found in LiMgN.
Subject
General Physics and Astronomy
Cited by
21 articles.
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1. Crystal field, electronegativity and magnetic behavior of Mn-, Fe-, Co- and Ni-doped LiMgN half-Heusler: KKR-CPA approximation;International Journal of Modern Physics B;2023-10-25
2. Effect of Be and P doping on the electron density, electrical and optoelectronic conduct of half-Heusler LiMgN within ab initio scheme;Physica Scripta;2022-08-30
3. Theoretical investigation of doped LiMg1-xYxN (Y = Ag, Cu, Mn, Zn) for RRAM application;Journal of Ovonic Research;2022-05
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