A solid-state density functional theory investigation of the structure and vibrational modes of vanadium phosphate polymorphs

Steven Pellizzeri; Timothy M. Korter; Jon Zubieta

doi:10.1016/J.MOLSTRUC.2011.06.047

A solid-state density functional theory investigation of the structure and vibrational modes of vanadium phosphate polymorphs

Steven Pellizzeri, Timothy M. Korter, Jon Zubieta

Syracuse University

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

Original language	American English
Journal	Journal of Molecular Structure
Volume	1003
DOIs	https://doi.org/10.1016/J.MOLSTRUC.2011.06.047
State	Published - Sep 28 2011
Externally published	Yes

Disciplines

Biological and Chemical Physics
Other Earth Sciences

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title = "A solid-state density functional theory investigation of the structure and vibrational modes of vanadium phosphate polymorphs",

author = "Steven Pellizzeri and Korter, \{Timothy M.\} and Jon Zubieta",

note = "The experimental mid-infrared spectra and structures of the α 1, α 2, and β phases of vanadium phosphate (VOPO 4) are compared to solid-state density functional theory (DFT) simulations. The effect of basis set is also explored in the orbital descriptions of oxygen, and it is shown that there are drastic changes in the results for each crystal phase.",

year = "2011",

month = sep,

day = "28",

doi = "10.1016/J.MOLSTRUC.2011.06.047",

language = "American English",

volume = "1003",

journal = "Journal of Molecular Structure",

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T1 - A solid-state density functional theory investigation of the structure and vibrational modes of vanadium phosphate polymorphs

AU - Pellizzeri, Steven

AU - Korter, Timothy M.

AU - Zubieta, Jon

N1 - The experimental mid-infrared spectra and structures of the α 1, α 2, and β phases of vanadium phosphate (VOPO 4) are compared to solid-state density functional theory (DFT) simulations. The effect of basis set is also explored in the orbital descriptions of oxygen, and it is shown that there are drastic changes in the results for each crystal phase.

PY - 2011/9/28

Y1 - 2011/9/28

UR - https://experts.syr.edu/en/publications/a-solid-state-density-functional-theory-investigation-of-the-stru

U2 - 10.1016/J.MOLSTRUC.2011.06.047

DO - 10.1016/J.MOLSTRUC.2011.06.047

M3 - Article

VL - 1003

JO - Journal of Molecular Structure

JF - Journal of Molecular Structure

ER -

A solid-state density functional theory investigation of the structure and vibrational modes of vanadium phosphate polymorphs

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