Improved Electronic Band (Lattice Constants)
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Abstract
Some structural and electronic properties of NaH in Rock-salt structure with space group, , in cubic (FCC) system, have been evaluated. The calculated quantities include: electronic band structure, lattice constant and density of state-using the exchange correlation potentials (GGA and GGA +U). The effects of these exchange correlation potentials on the quantities mentioned have been discussed. The results obtained are reasonable, and in agreement with other calculated methods, but no experimental data on electronic band structure of this compound have been recorded in literature.
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