Quantum mechanical calculations of the vibrational spectra of quartz- and rutile-type GeO 2

Physics and Chemistry of Minerals

Volumn 39, Issue 1, 2012, Pages 47-55

  Kaindl, Reinhard ^a,d   Többens, Daniel M ^a,b   Penner, Simon ^a   Bielz, Thomas ^a   Soisuwan, Soipatta ^a,c   Klötzer, Bernhard ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b HAHN MEITNER INSTITUT   (Germany)

^c BURAPHA UNIVERSITY   (Thailand)

^d JOANNEUM RESEARCH   (Austria)

Author keywords

Ab initio; FTIR spectroscopy; Germanates; Lattice distortion; Raman spectroscopy; Rubidium

Indexed keywords

AB INITIO; AB INITIO CALCULATIONS; CORRELATION FUNCTIONALS; DENSITY FUNCTIONALS; FTIR SPECTROSCOPY; GERMANATES; HARTREE-FOCK EXCHANGES; HEATING UP; INCOMPLETE TRANSFORMATION; LATTICE DISTORTIONS; MEAN DEVIATION; PERDEW-BURKE-ERNZERHOF; POLYMORPHIC FORMS; QUANTUM MECHANICAL; QUANTUM-MECHANICAL CALCULATION; RUTILE-TYPE STRUCTURES; SPECTRAL BAND; STABLE FORM; VIBRATIONAL MODES;

CALCULATIONS; FOURIER TRANSFORM INFRARED SPECTROSCOPY; GERMANIUM OXIDES; QUANTUM CHEMISTRY; QUANTUM THEORY; RAMAN SPECTROSCOPY; RUBIDIUM;

QUARTZ;

COOLING; FTIR SPECTROSCOPY; GERMANIUM; HEATING; LATTICE DYNAMICS; MINERAL SYNTHESIS; OXIDE GROUP; QUANTUM MECHANICS; RAMAN SPECTROSCOPY; RUBIDIUM; SOLUTION;

EID: 84855202803     PISSN: 03421791     EISSN: 14322021     Source Type: Journal    
DOI: 10.1007/s00269-011-0458-8     Document Type: Article

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