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Abstract: Plane-wave pseudopotential total energy calculations have been applied to investigate the structure and energetics of the Cs/K exchange into interlayer sites in muscovite mica. Novel muscovi...
Abinitiocalculationsonsimpleionicvacanciesinforsteriteshowthattherearelargeenergeticdifferencesbetweenvacanciesonnonequivalentsites.OxygendefectsontheO3sitearebetween1and3eVlowerinenergythanontheO2and...
WestudiedstructuralanddynamicalpropertiesofH absorbedinMg SiO byab-initiomoleculardynamics.We?rstcalculatedthe T 0equationofstateofpureforsteriteasafunctionofpressure,andwedeterminedtherelativestabili...
Forthe?rsttime,chemicallypure,nearlysingle-phaseantigorite,Mg Si O (OH) ,wassynthesizeddirectlywithoutusingseeds.Startingmaterialwasastoichiometricmix-tureofpreviouslysynthesizedtalcandbrucite.Synthes...
Calculationsthatminimizetheenergyandoptimizethegeometryofallatomiccoor- dinatesfortwoproposedkaolinitecrystalstructureswereperformedusinga?rst-princi- ples,quantumchemicalcodebasedonlocaldensityfunc...
Opticalpropertiesoffayalite,Fe SiO ,havebeenobtainedfromabinitiocalculationsonthebasisoftheself-consistentenergybandstructure.Thesemi-relativistic,extended linear-augmentedplanewavemethod(ELAPW)wasus...
Aperiodic ab initio Hartree-Fock LCAO study wasperformed on the 1:1 sheet silicate lizardite, Mg3SiP,(OH)4, which has P31m symmetry. Atotal of 258 atomic orbitals were described using double-zeta-qual...
Molecularorbitalcalculations onvariousaluminosilicate Q3T-OHandbridging0spe-cieswereperformed to modelatomic structural changesonmineralsurfacesthat occuras a function ofpH. Calculatedvibrational fre...
Abinitio band-structure calculations based on the density functional theory have been performed for forsterite to obtain, witha parameter-free model, electric-field gradients for all nuclei. Calculati...
Abinitio calculations using the local density approximation and pseudo potentials were made on forsterite from 0 to 700 kbar. Our calculations are generally consistent with almost all the experimental...

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