6533b825fe1ef96bd1282636
RESEARCH PRODUCT
Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7
Lourdes GraciaDaniel ErrandoneaDaniel Díaz-anichtchenkosubject
Phase transitionMaterials scienceCondensed matter physicsElectromagnetic spectrumGeneral Chemical EngineeringWide-bandgap semiconductor02 engineering and technologyGeneral ChemistryCrystal structurePressure dependence010402 general chemistry021001 nanoscience & nanotechnology01 natural sciences0104 chemical sciencesCrystalThree-phase0210 nano-technologyElectronic propertiesdescription
We report a study of the high-pressure behavior of the structural and electronic properties of Zn2V2O7 by means of first-principle calculations using the CRYSTAL code. Three different approaches have been used, finding that the Becke–Lee–Yang–Parr functional is the one that best describes Zn2V2O7. The reported calculations contribute to the understanding of previous published experiments. They support the existence of three phase transitions for pressures smaller than 6 GPa. The crystal structure of the different high-pressure phases is reported. We have also made a systematic study of the electronic band-structure, determining the band-gap and its pressure dependence for the different polymorphs. The reported results are compared to previous experimental studies. All the polymorphs of Zn2V2O7 have been found to have a wide band gap, with band-gap energies in the near-ultraviolet region of the electromagnetic spectrum.
| year | journal | country | edition | language |
|---|---|---|---|---|
| 2021-01-01 | RSC Advances |