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Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity. / Abarenkov, I. V.; Tupitsyn, I. I.; Kuznetsov, V. G.; Payne, M. C.

в: Physical Review B - Condensed Matter and Materials Physics, Том 60, № 11, 01.01.1999, стр. 7881-7885.

Результаты исследований: Научные публикации в периодических изданиях › статья › Рецензирование

Harvard

Abarenkov, IV, Tupitsyn, II, Kuznetsov, VG & Payne, MC 1999, 'Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity', Physical Review B - Condensed Matter and Materials Physics, Том. 60, № 11, стр. 7881-7885. https://doi.org/10.1103/PhysRevB.60.7881

APA

Abarenkov, I. V., Tupitsyn, I. I., Kuznetsov, V. G., & Payne, M. C. (1999). Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity. Physical Review B - Condensed Matter and Materials Physics, 60(11), 7881-7885. https://doi.org/10.1103/PhysRevB.60.7881

Vancouver

Abarenkov IV, Tupitsyn II, Kuznetsov VG, Payne MC. Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity. Physical Review B - Condensed Matter and Materials Physics. 1999 Янв. 1;60(11):7881-7885. https://doi.org/10.1103/PhysRevB.60.7881

Author

Abarenkov, I. V. ; Tupitsyn, I. I. ; Kuznetsov, V. G. ; Payne, M. C. / Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity. в: Physical Review B - Condensed Matter and Materials Physics. 1999 ; Том 60, № 11. стр. 7881-7885.

BibTeX

@article{b11d49314f5b43ea80a8fc713ed69c64,
title = "Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity",
abstract = "The phosphorus pentoxide crystal with Pnam symmetry containing four P2O5 molecules in the unit cell was calculated by ab initio density-functional theory in the local-density approximation with a plane-wave basis set using the CASTEP code. The calculated optimized geometry is in good agreement with experiment. The population analysis made in terms of L{\"o}wdin and Mulliken charges and Wiberg indexes showed that this crystal has a mixed chemical bonding, partly ionic, partly covalent. An Ag atom impurity in the phosphorus pentoxide crystal was investigated within the periodic model. The distortion of the lattice around the impurity was analyzed in terms of PO4 tetrahedra. The calculations showed that in spite of considerable deformation of the lattice, the Ag impurity does not break the P-O bonding network and changes the P-O bond order only a little. The Ag impurity atom is bound to the crystal with an almost pure ionic bond, the Ag atomic charge being 0.6 (L{\"o}wdin charge).",
author = "Abarenkov, {I. V.} and Tupitsyn, {I. I.} and Kuznetsov, {V. G.} and Payne, {M. C.}",
year = "1999",
month = jan,
day = "1",
doi = "10.1103/PhysRevB.60.7881",
language = "English",
volume = "60",
pages = "7881--7885",
journal = "Physical Review B-Condensed Matter",
issn = "1098-0121",
publisher = "American Physical Society",
number = "11",

}

RIS

TY - JOUR

T1 - Electronic structure of crystalline phosphorus pentoxide and the effect of an Ag impurity

AU - Abarenkov, I. V.

AU - Tupitsyn, I. I.

AU - Kuznetsov, V. G.

AU - Payne, M. C.

PY - 1999/1/1

Y1 - 1999/1/1

N2 - The phosphorus pentoxide crystal with Pnam symmetry containing four P2O5 molecules in the unit cell was calculated by ab initio density-functional theory in the local-density approximation with a plane-wave basis set using the CASTEP code. The calculated optimized geometry is in good agreement with experiment. The population analysis made in terms of Löwdin and Mulliken charges and Wiberg indexes showed that this crystal has a mixed chemical bonding, partly ionic, partly covalent. An Ag atom impurity in the phosphorus pentoxide crystal was investigated within the periodic model. The distortion of the lattice around the impurity was analyzed in terms of PO4 tetrahedra. The calculations showed that in spite of considerable deformation of the lattice, the Ag impurity does not break the P-O bonding network and changes the P-O bond order only a little. The Ag impurity atom is bound to the crystal with an almost pure ionic bond, the Ag atomic charge being 0.6 (Löwdin charge).

AB - The phosphorus pentoxide crystal with Pnam symmetry containing four P2O5 molecules in the unit cell was calculated by ab initio density-functional theory in the local-density approximation with a plane-wave basis set using the CASTEP code. The calculated optimized geometry is in good agreement with experiment. The population analysis made in terms of Löwdin and Mulliken charges and Wiberg indexes showed that this crystal has a mixed chemical bonding, partly ionic, partly covalent. An Ag atom impurity in the phosphorus pentoxide crystal was investigated within the periodic model. The distortion of the lattice around the impurity was analyzed in terms of PO4 tetrahedra. The calculations showed that in spite of considerable deformation of the lattice, the Ag impurity does not break the P-O bonding network and changes the P-O bond order only a little. The Ag impurity atom is bound to the crystal with an almost pure ionic bond, the Ag atomic charge being 0.6 (Löwdin charge).

UR - http://www.scopus.com/inward/record.url?scp=4243396419&partnerID=8YFLogxK

U2 - 10.1103/PhysRevB.60.7881

DO - 10.1103/PhysRevB.60.7881

M3 - Article

AN - SCOPUS:4243396419

VL - 60

SP - 7881

EP - 7885

JO - Physical Review B-Condensed Matter

JF - Physical Review B-Condensed Matter

SN - 1098-0121

IS - 11

ER -

ID: 49762773