Electronic Structure of Zn₃V₂O₈and Mg₃V₂O₈

Abstract

The electronic structure of Zn 3 V 2 O 8 and Mg 3 V 2 O 8 has been studied by using density functional theory within the generalized gradient approximation and the semi-local Tran-Blaha potential. For Mg 3 V 2 O 8 we have got the values of energy gap equal to 3.30 eV and 3.70 eV within the generalized gradient approximation and the Tran-Blaha functional, respectively. However for Zn 3 V 2 O 8 the values of energy gap obtained in generalized gradient approximation and Tran-Blaha functional are equal to 2.62 eV and 3.28 eV, respectively.

Exploration of Metal‐Metal Charge Transfer (MMCT) and its Effect in Generating New Colored Compounds in Mixed Metal Oxides

“…The GGA band gap values were determined to be 3.36 eV for Zn 3 P 2 O 8 and 2.3 eV for Zn 3 V 2 O 8 , whereas the TB‐mBJ band gap values were found to be 6.17 eV for Zn 3 P 2 O 8 and 3.18 eV for Zn 3 V 2 O 8 . It is worth noting that our calculations are in alignment with earlier theoretical reports on Zn 3 V 2 O 8 , [37,38] however there are no similar reports available for Zn 3 P 2 O 8 . The results show a strong agreement between TB‐mBJ calculations and present experimental data for Zn 3 V 2 O 8 and its doped counterpart.…”

“…The GGA band gap values were determined to be 3.36 eV for Zn 3 P 2 O 8 and 2.3 eV for Zn 3 V 2 O 8 , whereas the TB-mBJ band gap values were found to be 6.17 eV for Zn 3 P 2 O 8 and 3.18 eV for Zn 3 V 2 O 8 . It is worth noting that our calculations are in alignment with earlier theoretical reports on Zn 3 V 2 O 8 , [37,38] [39] where even the GW band gap was found overestimating the experimental bandgap. This observation highlights the faliure of hybrid functionals for some cases and compound-dependent nature of DFT functionals and potentials.…”

“…The electronic density of states (DOS) analysis provides valuable insights into the electronic structure of materials. Based on our calculations and in alignment with earlier reports on Zn 3 V 2 O 8 , [36][37][38] we have confirmed that both Zn 3 P 2 O 8 and Zn 3 V 2 O 8 exhibit non-magnetic behavior. As a result, we have opted for non-spin-polarized calculations for these compounds, as their electronic properties are not influenced by spin contributions.…”

Ab-initio calculations of structural, electronic, and optical properties of Zn 3 (VO 4 ) 2

“…[8] Extensive experimental work has been conducted to investigate the structural and photonic properties of Zn 3 (VO 4 ) 2 , [4,[8][9][10][11][12][13][14] but rarely is theoretical work done to study this novel material. Electronic and magnetic properties of other metal vanadates such as Co 3 (VO 4 ) 2 and Ni 3 (VO 4 ) 2 have been studied theoretically in the last decade, [1,[15][16][17][18] but very few reports related to the electronic band structure of Zn 3 (VO 4 ) 2 are found, [19][20][21] while the optical properties have not been reported until now to the best of our knowledge. The interesting photonic and photocatalytic properties of Zn 3 (VO 4 ) 2 motivate us to study the electronic and optical properties of Zn 3 (VO 4 ) 2 in detail.…”

“…The ab-initio calculations of the electronic structures of Zn 3 (VO 4 ) 2 and Mg 3 (VO 4 ) 2 have been performed using the PAW method under different exchange correlation potential functionals (GGA, GGA+U, TB-mBJ). [19] It was noted that the band gap of these materials depends strongly on the exchange correlation potential energy used for calculations. In the present study, the full potential linearized augmented plane wave (FP-LAPW) method with the same exchange correlation functionals is adopted to investigate the structural and electronic properties of Zn 3 (VO 4 ) 2 , and a comparison is made between PAW and LAPW methods.…”