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Band Structure and Cation Ordering in LiGaO2

Published online by Cambridge University Press:  10 February 2011

Sukit Limpijumnong ,
Walter R.L. Lambrecht ,
Benjamin Segall  and
Kwiseon Kim
Sukit Limpijumnong
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106–7079
Walter R.L. Lambrecht
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106–7079
Benjamin Segall
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106–7079
Kwiseon Kim
Affiliation:
Department of Physics, Case Western Reserve University, Cleveland, OH 44106–7079
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Abstract

Full-potential linear muffin-tin orbital calculations were performed for LiGaO2 in different crystal structures in order to investigate the nature and origin of the cation ordering, structural relaxation and their effects on the band structure. It is found that the most important factor for the bonding is the exclusive occurrence of Li2Ga2 tetrahedra surrounding oxygen. Structures including LiGa3 and Li3Ga tetrahedra have significantly higher total energies and smaller bandgaps. The band-offset between GaN and LiGaO2 is estimated using the dielectric midgap approach.

Type
Research Article
Information
MRS Online Proceedings Library (OPL) , Volume 449: Symposium N – III-V Nitrides , 1996 , 905
Copyright
Copyright © Materials Research Society 1997

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References

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