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Electronic structure of ionic PbFCl-type compounds under pressure

✍ Scribed by Kanchana, V; Vaitheeswaran, G; Rajagopalan, M

Book ID
127325761
Publisher
Institute of Physics
Year
2003
Tongue
English
Weight
273 KB
Volume
15
Category
Article
ISSN
0953-8984

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Some ionic compounds MXY of the matlockite family (PbFCl) are characterized by the symmetry of the anions X and Y surroundings. If the cage around the ions X and Y are regular, the crystal is said to be 99regular:: and these conditions of symmetry give four equations adequate to compute the lattice

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We have performed band structure calculations of high pressure phases of phosphorus within the local-density-functional formalism and the norm-conserving pseudopotential method. The structural stability of the simple hexagonal phase of phosphorus has been studied, and the calculated transition press