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- W1979745862 abstract "Abstract Full potential density functional theory (DFT) calculations have been performed for the MgB2 superconductor . Results show that applying positive (negative) pressure leads to a decrement (increment) in the DOS at the Fermi level that this calculations suggest a decrement in T c under application of positive pressure. In the Γ – A path of momentum space, the band which has the dominant role in conduction properties, moves upward when c increases or a decreases, and moves downward when c decreases or a increases. By relaxation of the system under the plane strain, we have studied the behavior of axial lattice parameter c . Our results show that changes in the axial lattice constant c is one third of the changes of planar lattice constant a. It has been seen that by applying small in-plane strain (tensile), DOS at the Fermi level increases, but it decreases for higher applied strain. For the negative in-plane strain (compression), DOS decreases monotonically at the Fermi level. It can be seen that tension makes the electronic bands to move downward in the Γ – A direction of the reciprocal lattice , but by compression, they move upward. Based on these results, it can be concluded that by applying small tension, one can enhance T c in MgB2 compound." @default.
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- W1979745862 date "2008-09-01" @default.
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- W1979745862 title "MgB2 under pressure and plane strain: a DFT study" @default.
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- W1979745862 doi "https://doi.org/10.1016/j.cpc.2008.04.007" @default.
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