6533b851fe1ef96bd12a99df
RESEARCH PRODUCT
The electronic structure of zircon-type orthovanadates: Effects of high-pressure and cation substitution
Daniel ErrandoneaAlfonso MuñozAlfredo SeguraMarco BettinelliPlácida Rodríguez-hernándezV. K. PanchalS. López-morenosubject
Materials scienceINITIO MOLECULAR-DYNAMICSGeneral Physics and AstronomyBASIS-SETFOS: Physical sciencesElectronic structureAUGMENTED-WAVE METHODPhysics::GeophysicsYVO4symbols.namesakeCondensed Matter::Materials ScienceRAMANPhase (matter)Physics - Chemical PhysicsVanadateMolecular orbitalElectronic band structureBasis setAB-INITIOChemical Physics (physics.chem-ph)Condensed Matter - Materials ScienceTOTAL-ENERGY CALCULATIONSFermi levelMaterials Science (cond-mat.mtrl-sci)INITIO MOLECULAR-DYNAMICS; TOTAL-ENERGY CALCULATIONS; AUGMENTED-WAVE METHOD; AB-INITIO; OPTICAL-ABSORPTION; BASIS-SET; TRANSITION; RAMAN; YVO4; CRYSTALSCRYSTALSCrystallographyOPTICAL-ABSORPTIONsymbolsDensity functional theoryTRANSITIONdescription
The electronic structure of four ternary-metal oxides containing isolated vanadate ions is studied. Zircon-type YVO4, YbVO4, LuVO4, and NdVO4 are investigated by high-pressure optical-absorption measurements up to 20 GPa. First-principles calculations based on density-functional theory were also performed to analyze the electronic band structure as a function of pressure. The electronic structure near the Fermi level originates largely from molecular orbitals of the vanadate ion, but cation substitution influence these electronic states. The studied ortovanadates, with the exception of NdVO4, undergo a zircon-scheelite structural phase transition that causes a collapse of the band-gap energy. The pressure coefficient dEg/dP show positive values for the zircon phase and negative values for the scheelite phase. NdVO4 undergoes a zircon-monazite-scheelite structural sequence with two associated band-gap collapses.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2012-01-25 |