Inelastic neutron scattering and lattice dynamics of GaPO4

R. Mittal; S. L. Chaplot; A. I. Kolesnikov; C. K. Loong; O. D. Jayakumar; S. K. Kulshreshtha

doi:10.1007/BF02705006

Inelastic neutron scattering and lattice dynamics of GaPO₄

R. Mittal, S. L. Chaplot, A. I. Kolesnikov, C. K. Loong, O. D. Jayakumar, S. K. Kulshreshtha

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

2 Scopus citations

Abstract

We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO₄. The measurements in low-cristobalite phase of GaPO₄ are carried out using high-resolution medium-energy chopper spectrometer at ANL, USA in the energy transfer range 0-160 meV. Semiempirical interatomic potential in GaPO₄, previously determined using ab-initio calculations have been widely used in studying the phase transitions among various polymorphs. The calculated phonon spectrum using the available potential show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarisability of the oxygen atoms in the framework of the shell model. The lattice dynamical models are also exploited for calculations of various thermodynamic properties of GaPO₄.

Original language	English
Pages (from-to)	405-408
Number of pages	4
Journal	Pramana - Journal of Physics
Volume	63
Issue number	2
DOIs	https://doi.org/10.1007/BF02705006
State	Published - Aug 2004
Externally published	Yes

Funding

Work performed at Argonne National Laboratory is supported by the U.S. DOE-BES under contract No. W-31-109-ENG-38.

Funders	Funder number
U.S. DOE-BES	W-31-109-ENG-38
Argonne National Laboratory

Keywords

Inelastic neutron scattering
Phonons
Thermal expansion

Access to Document

10.1007/BF02705006

Cite this

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title = "Inelastic neutron scattering and lattice dynamics of GaPO4",

abstract = "We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO4. The measurements in low-cristobalite phase of GaPO4 are carried out using high-resolution medium-energy chopper spectrometer at ANL, USA in the energy transfer range 0-160 meV. Semiempirical interatomic potential in GaPO4, previously determined using ab-initio calculations have been widely used in studying the phase transitions among various polymorphs. The calculated phonon spectrum using the available potential show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarisability of the oxygen atoms in the framework of the shell model. The lattice dynamical models are also exploited for calculations of various thermodynamic properties of GaPO4.",

keywords = "Inelastic neutron scattering, Phonons, Thermal expansion",

author = "R. Mittal and Chaplot, {S. L.} and Kolesnikov, {A. I.} and Loong, {C. K.} and Jayakumar, {O. D.} and Kulshreshtha, {S. K.}",

year = "2004",

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language = "English",

volume = "63",

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TY - JOUR

T1 - Inelastic neutron scattering and lattice dynamics of GaPO4

AU - Mittal, R.

AU - Chaplot, S. L.

AU - Kolesnikov, A. I.

AU - Loong, C. K.

AU - Jayakumar, O. D.

AU - Kulshreshtha, S. K.

PY - 2004/8

Y1 - 2004/8

N2 - We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO4. The measurements in low-cristobalite phase of GaPO4 are carried out using high-resolution medium-energy chopper spectrometer at ANL, USA in the energy transfer range 0-160 meV. Semiempirical interatomic potential in GaPO4, previously determined using ab-initio calculations have been widely used in studying the phase transitions among various polymorphs. The calculated phonon spectrum using the available potential show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarisability of the oxygen atoms in the framework of the shell model. The lattice dynamical models are also exploited for calculations of various thermodynamic properties of GaPO4.

AB - We report here measurements of phonon spectrum and lattice dynamical calculations for GaPO4. The measurements in low-cristobalite phase of GaPO4 are carried out using high-resolution medium-energy chopper spectrometer at ANL, USA in the energy transfer range 0-160 meV. Semiempirical interatomic potential in GaPO4, previously determined using ab-initio calculations have been widely used in studying the phase transitions among various polymorphs. The calculated phonon spectrum using the available potential show fair agreement with the experimental data. However, the agreement between the two is improved by including the polarisability of the oxygen atoms in the framework of the shell model. The lattice dynamical models are also exploited for calculations of various thermodynamic properties of GaPO4.

KW - Inelastic neutron scattering

KW - Phonons

KW - Thermal expansion

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