Group-II acceptors in wurtzite AlN: A screened hybrid density functional study
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چکیده
منابع مشابه
Interplay of excitonic effects and van Hove singularities in optical spectra: CaO and AlN polymorphs
The quasiparticle band structures and fundamental energy gaps of the rock-salt (rs), zinc-blende (zb), and wurtzite (wz) polymorphs of CaO and AlN are calculated within the G0W0 approximation on top of a selfconsistent solution of the generalized Kohn–Sham equation with the hybrid functional HSE03. Based on these reliable electronic structures, the dielectric functions of rs-CaO, zb-AlN, and wz...
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Basal-plane stacking faults in wurtzite AlN, GaN, and InN are studied using density-functionalpseudopotential calculations. The formation energies follow the trend exhibited for the zinc-blende/wurtzite energy differences in the bulk materials, namely, lowest energy for GaN and highest for AlN. Type-I stacking faults have the lowest energy, followed by type-II stacking faults, and finally extri...
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An ab initio study of nitride-based heteroepitaxial interfaces that uses norm-conserving pseudopotentials and explicitly treats the strain due to lattice mismatch is presented. Strain effects on the band offsets range from 20% to 40%. The AlN/GaN/InN interfaces ~with AlN in-plane lattice constant! are all of type I, while the Al 0.5Ga0.5N/AlN zinc-blende ~001! interface is of type II. Further, ...
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Modern quasiparticle calculations based on hybrid functionals and the GW approximation or a transition-state approach are used to predict natural band discontinuities between wurtzite and zinc-blende polytypes of AlN, GaN, and InN by two alignment methods, a modified Tersoff method for the branch-point energy and the Shockley-Anderson model aligning electrostatic potentials. We find a type-I he...
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The electronic structure of AlN in wurtzite and zinc-blende phases is studied experimentally and theoretically. By using x-ray emission spectroscopy , the Al 3p , Al 3s and N 2p spectral densities are obtained. The corresponding local and partial theoretical densities of states (DOS) , as well as the total DOS and the band structure , are calculated by using the full potential linearized augmen...
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تاریخ انتشار 2010