Ab initiocalculation of the temperature dependence of the electric field gradient in Be
- 15 April 1981
- journal article
- research article
- Published by American Physical Society (APS) in Physical Review B
- Vol. 23 (8) , 3823-3827
- https://doi.org/10.1103/physrevb.23.3823
Abstract
Using the orthogonalized-plane-wave procedure, the band structure, Fermi surface, and conduction-electron wave functions of Be have been calculated as a function of temperature. The electric field gradients calculated from first principles obey the behavior and are negative throughout the temperature range studied.
Keywords
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