The pressure variation in the electronic charge density of LiH
C O Rodriguez; K Kunc; C O Rodriguez; Lab. de Phys. des Solides CNRS, Univ. Pierre et Marie Curie, Paris, France; K Kunc; Lab. de Phys. des Solides CNRS, Univ. Pierre et Marie Curie, Paris, France
Журнал:
Journal of Physics: Condensed Matter
Дата:
1989-03-06
Аннотация:
The behaviour under pressure of the real-space distribution of the electronic charge density of lithium hydride is determined from first principles using the density functional theory, with norm-conserving pseudopotentials and Ceperley-Alder exchange. The influence of zero-point vibrations on the ground-state properties is discussed. The integrated charges surrounding Li and H is determined quantitatively and studied as a function of pressure.
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