Ab initio, nonlocal pseudopotential, and full-zone $${k \cdot p}$$ computation of the electronic structure of wurtzite BeO

Abstract

Ab initio computations of the structural and electronic properties of wurtzite BeO have been performed with the codes of the abinit project, and the resulting band structure has been approximated with the nonlocal empirical pseudopotential method and a new full-zone k · p model using two expansion points ( and L). The very good overall quality demonstrated by both empirical approaches should allow their application to the accurate yet numerically efficient description of the electronic structure of the BeZnO materials system.

Electronic and Optical Properties of Mg x Zn1−x O and Be x Zn1−x O Quantum Wells

“…Fully ZnO-based LEDs presented in the recent literature include, e.g., bulk p-i-n ZnO structures, 14 bulk p-n ZnO structures, [15][16][17][18][19][20][21][22][23][24][25][26][27] MgZnO/CdZnO double heterostructures, 8 p-n MgZnO structures, 28 ZnO/MgZnO single quantum wells (SQWs), [29][30][31] and ZnO/MgZnO multiple quantum wells (MQWs). 32 The demonstration of the first BeZnO/ZnO MQW LEDs 33 and lasers 34 has stimulated significant experimental and theoretical work also on BeZnO, [35][36][37][38] an interesting alternative to MgZnO because it crystallizes in the wurtzite phase over its entire composition range.…”