Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra

QR Code

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra

A detailed ab initio quantum-mechanical characterization is presented of the vibrational properties of pyrope and majorite garnets, using the hybrid B3LYP functional and large all electron Gaussian type basis sets. Discussed quantities include infrared (both TO and LO) and Raman frequencies, normal...

Full description

Bibliographic Details
Main Authors:	De La Pierre, Marco, Belmonte, D.
Format:	Journal Article
Published:	Mineralogical Society of America 2016
Online Access:	http://hdl.handle.net/20.500.11937/33346

Similar Items

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Calculation of the energetics of water incorporation in majorite garnet
by: Pigott, J., et al.
Published: (2015)

Structure and Vibrational Spectra
by: Dovesi, R., et al.
Published: (2013)

Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615)
by: Dovesi, R., et al.
Published: (2013)

Thermodynamics of pyrope-majorite, Mg3Al2Si3O12-Mg4Si4O12, solid solution from atomistic model calculations
by: Gale, Julian, et al.
Published: (2006)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases
by: De La Pierre, Marco, et al.
Published: (2013)

CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)

NMR spectra of Azobenzene-bridged calix [8] arene complexes by ab initio hartree-fock calculations as nanostructure compound
by: Sayadian, Masoumeh, et al.
Published: (2018)

Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)

Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
by: Noel, Y., et al.
Published: (2009)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

Photoionization dynamics of cisdichloroethene from investigation of vibrationally resolved photoelectron spectra and angular distributions
by: Powis, Ivan, et al.
Published: (2018)

Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level
by: Prencipe, M., et al.
Published: (2014)

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
by: Noël, Y., et al.
Published: (2014)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Ab Initio investigation of the interaction of H2 with lithium exchanged low-silica chabazites
by: Civalleri, B., et al.
Published: (2008)

Ab initio atomic thermodynamics investigation on oxygen defects in the anatase TiO2
by: Cheng, Z., et al.
Published: (2013)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Dynamics of a prototype alkali-hydrogen-halide exchange reaction on an ab initio potential-energy surface
by: Ibrahim Ali , Noorbatcha
Published: (1984)

Novel Structural Features of CDK Inhibition Revealed by an ab Initio Computational MethodCombined with Dynamic Simulations
by: Heady, L., et al.
Published: (2006)

Vibrational threshold equal to the barrier height for an endothermic reaction: Li+FH→LiF+H on an ab initio potential-energy surface
by: Ibrahim Ali , Noorbatcha, et al.
Published: (1981)

Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
by: Demichelis, Raffaella, et al.
Published: (2008)

Interstellar dehydrogenated PAH anions: vibrational spectra
by: Buragohain, Mridusmita, et al.
Published: (2018)

An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

Cannot write session to /tmp/vufind_sessions/sess_o8v23ub8kbro4n68j4uoroikj9