Search results for "CRYSTAL ATOMIC STRUCTURE"

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Ab initio calculations of pure and Co+2-doped MgF2 crystals

2020

This research was partly supported by the Kazakhstan Science Project № AP05134367«Synthesis of nanocrystals in track templates of SiO2/Si for sensory, nano- and optoelectronic applications», as well as by Latvian Research Council project lzp-2018/1-0214. Calculations were performed on Super Cluster (LASC) in the Institute of Solid State Physics (ISSP) of the University of Latvia. Authors are indebted to S. Piskunov for stimulating discussions.

AB INITIO CALCULATIONSNuclear and High Energy PhysicsMaterials scienceSpin statesBand gapAb initioENERGY GAP02 engineering and technologyFLUORINE COMPOUNDS01 natural sciences7. Clean energyMolecular physicsAb initio quantum chemistry methodsCobalt dopant0103 physical sciencesPhysics::Atomic and Molecular Clusters:NATURAL SCIENCES:Physics [Research Subject Categories]MgF2010306 general physicsFluorideInstrumentationCOBALT DOPANTSDopantCRYSTAL ATOMIC STRUCTUREDopingCOBALT COMPOUNDSMAGNESIUM COMPOUNDSDOPANT ENERGY LEVELS021001 nanoscience & nanotechnologyVIBRATIONAL STRUCTURESCALCULATIONSCRYSTALSGROUND STATELinear combination of atomic orbitalsCELL PROLIFERATIONAb initioGROUND STATE LEVELS0210 nano-technologyGround state
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Phase Stability of Lanthanum Orthovanadate at High Pressure

2016

The journal of physical chemistry / C 120(25), 13749 - 13762(2016). doi:10.1021/acs.jpcc.6b04782

Phase transitionAtomsPhononFOS: Physical scienceschemistry.chemical_elementCrystal atomic structure02 engineering and technologyCrystal structure010402 general chemistry01 natural sciencesMolecular physicssymbols.namesakeCondensed Matter::Materials ScienceAb initio quantum chemistry methodsPhase (matter)Physics - Chemical PhysicsLanthanumPhysical and Theoretical ChemistryAtoms; Calculations; Crystal atomic structureChemical Physics (physics.chem-ph)Condensed Matter - Materials ScienceChemistryMaterials Science (cond-mat.mtrl-sci)021001 nanoscience & nanotechnology5400104 chemical sciencesSurfaces Coatings and FilmsElectronic Optical and Magnetic MaterialsCrystallographyGeneral Energyddc:540symbols0210 nano-technologyRaman spectroscopyCalculationsMonoclinic crystal system
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