Theoretical characterization of the ground and optically excited states of alpha '-NaV2O5

L. Hozoi; A.H. de Vries; A.B. van Oosten; H.B. Broer-Braam; J. Cabrero; Coen Graaf, de

doi:10.1103/physrevlett.89.076407

Theoretical characterization of the ground and optically excited states of alpha '-NaV2O5

L. Hozoi, A.H. de Vries, A.B. van Oosten, H.B. Broer-Braam, J. Cabrero, Coen Graaf, de

Research output: Contribution to journal › Article › Academic › peer-review

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Abstract

The character of the ground and optically excited states was investigated by quantum chemical calculations. We propose a rung ground state with V 3d1xy-O 2p1y-V 3d1xy character, instead of the conventional picture of one unpaired electron shared by 2 V ions. The unpaired electron on O is low-spin coupled to the V d electrons and spin density is predicted to be localized on vanadium. The absorption peak at 0.9 eV is assigned to a state with similar orbital occupations but a different spin coupling scheme, resulting in spin density localized on the bridging oxygen.

Original language	English
Article number	076407
Number of pages	4
Journal	Physical Review Letters
Volume	89
Issue number	7
DOIs	https://doi.org/10.1103/physrevlett.89.076407
Publication status	Published - 2002

Keywords

SPIN-PEIERLS COMPOUND
MOLECULAR WAVE-FUNCTIONS
ANO BASIS-SETS
ELECTRONIC-STRUCTURE
MAGNETIC-SUSCEPTIBILITY
PERTURBATION-THEORY
LADDER COMPOUND
NAV2O5
TEMPERATURE
TRANSITION

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title = "Theoretical characterization of the ground and optically excited states of alpha '-NaV2O5",

abstract = "The character of the ground and optically excited states was investigated by quantum chemical calculations. We propose a rung ground state with V 3d1xy-O 2p1y-V 3d1xy character, instead of the conventional picture of one unpaired electron shared by 2 V ions. The unpaired electron on O is low-spin coupled to the V d electrons and spin density is predicted to be localized on vanadium. The absorption peak at 0.9 eV is assigned to a state with similar orbital occupations but a different spin coupling scheme, resulting in spin density localized on the bridging oxygen.",

keywords = "SPIN-PEIERLS COMPOUND, MOLECULAR WAVE-FUNCTIONS, ANO BASIS-SETS, ELECTRONIC-STRUCTURE, MAGNETIC-SUSCEPTIBILITY, PERTURBATION-THEORY, LADDER COMPOUND, NAV2O5, TEMPERATURE, TRANSITION",

author = "L. Hozoi and {de Vries}, A.H. and {van Oosten}, A.B. and H.B. Broer-Braam and J. Cabrero and {Graaf, de}, Coen",

note = "Relation: http://www.rug.nl/scheikunde/ date_submitted:2006 Rights: University of Groningen. Materials Science Centre",

year = "2002",

doi = "10.1103/physrevlett.89.076407",

language = "English",

volume = "89",

journal = "Physical Review Letters",

issn = "0031-9007",

publisher = "AMER PHYSICAL SOC",

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T1 - Theoretical characterization of the ground and optically excited states of alpha '-NaV2O5

AU - Hozoi, L.

AU - de Vries, A.H.

AU - van Oosten, A.B.

AU - Broer-Braam, H.B.

AU - Cabrero, J.

AU - Graaf, de, Coen

N1 - Relation: http://www.rug.nl/scheikunde/ date_submitted:2006 Rights: University of Groningen. Materials Science Centre

PY - 2002

Y1 - 2002

N2 - The character of the ground and optically excited states was investigated by quantum chemical calculations. We propose a rung ground state with V 3d1xy-O 2p1y-V 3d1xy character, instead of the conventional picture of one unpaired electron shared by 2 V ions. The unpaired electron on O is low-spin coupled to the V d electrons and spin density is predicted to be localized on vanadium. The absorption peak at 0.9 eV is assigned to a state with similar orbital occupations but a different spin coupling scheme, resulting in spin density localized on the bridging oxygen.

AB - The character of the ground and optically excited states was investigated by quantum chemical calculations. We propose a rung ground state with V 3d1xy-O 2p1y-V 3d1xy character, instead of the conventional picture of one unpaired electron shared by 2 V ions. The unpaired electron on O is low-spin coupled to the V d electrons and spin density is predicted to be localized on vanadium. The absorption peak at 0.9 eV is assigned to a state with similar orbital occupations but a different spin coupling scheme, resulting in spin density localized on the bridging oxygen.

KW - SPIN-PEIERLS COMPOUND

KW - MOLECULAR WAVE-FUNCTIONS

KW - ANO BASIS-SETS

KW - ELECTRONIC-STRUCTURE

KW - MAGNETIC-SUSCEPTIBILITY

KW - PERTURBATION-THEORY

KW - LADDER COMPOUND

KW - NAV2O5

KW - TEMPERATURE

KW - TRANSITION

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DO - 10.1103/physrevlett.89.076407

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SN - 0031-9007

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JO - Physical Review Letters

JF - Physical Review Letters

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