Electronic and crystallographic structure of apatites

@inproceedings{Caldern2003ElectronicAC,
  title={Electronic and crystallographic structure of apatites},
  author={L. Calderı́n and M. J. Stott},
  year={2003}
}
An ab initio study of four different stoichiometric apatites ~oxyapatite, hydroxyapatite, fluorapatite, and chlorapatite! is presented. The calculations were performed using density-functional theory with the localdensity approximation for exchange and correlation, and a full relaxation of the electronic structure, the atomic arrangement, and the unit cell. Hexagonal unit cells were obtained for all four apatites, and the calculated atomic arrangements are in close agreement with observation in… CONTINUE READING

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An ab initio study of four different stoichiometric apatites ~oxyapatite , hydroxyapatite , fluorapatite , and chlorapatite ! is presented .
An ab initio study of four different stoichiometric apatites ~oxyapatite , hydroxyapatite , fluorapatite , and chlorapatite ! is presented .
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