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Effect of p-d hybridization and structural distortion on the electronic properties of AgAlM2 (M = S, Se, Te) chalcopyrite semiconductors
A. Chalcopyrite A. Semiconductors E. Density Functional Theory E. TB-LMTO
2010/11/18
We have carried out ab-initio calculation and study of structural and elec-tronic properties of AgAlM2 (M = S, Se, Te) chalcopyrite semiconductors using Density Functional Theory (DFT) based self cons...