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- W2021396475 abstract "The first ab initio calculations were carried out for the electronic and structural properties of the wide band gap semiconductor alloy Mg3xBe3−3xN2 employing the full potential linearized augmented plane wave (FP-LAPW) method within density functional theory (DFT). We used the Perdew et al generalized gradient approximation (GGA96), which is based on exchange–correlation energy optimization, to optimize the internal parameters by relaxing the atomic positions in the force directions and to calculate the total energy. For band structure calculations, we utilized both the Engel–Vosko's generalized gradient approximation (EVGGA), which optimizes the exchange–correlation potential, and also GGA96. We investigated the effect of composition on a variety of different structural and electronic parameters such as lattice constant, bond length, internal parameter, bulk modulus and band gap. We found out that the linear concentration dependence (LCD) is inadequate to explain the results, hence we fitted our data with a quadratic expression and were able to obtain the bowing parameter for each case. Our results for the band gap, lattice parameter, cohesive energy and bulk modulus indicate that each of them can be explained by a constant bowing parameter." @default.
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- W2021396475 date "2004-08-14" @default.
- W2021396475 modified "2023-09-27" @default.
- W2021396475 title "First principles investigation of the electronic and structural properties of Mg3xBe3 3xN2 ternary alloy" @default.
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- W2021396475 doi "https://doi.org/10.1088/0953-8984/16/34/007" @default.
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