First principle calculations of alkali hydride electronic structures.


Electronic structure, volume optimization, bulk moduli, elastic constants, and frequencies of the transversal optical vibrations in LiH, NaH, KH, RbH, and CsH are calculated using the full potential augmented plane wave method, extended with local orbitals, and the full potential linearized augmented plane wave method. The obtained results show some common… (More)
DOI: 10.1088/0953-8984/19/40/406211

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@article{Novakovi2007FirstPC, title={First principle calculations of alkali hydride electronic structures.}, author={Nikola Novakovi{\'c} and Ivana Radisavljevi{\'c} and Daniele Colognesi and S Ostoji{\'c} and N Ivanovi{\'c}}, journal={Journal of physics. Condensed matter : an Institute of Physics journal}, year={2007}, volume={19 40}, pages={406211} }