DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

Schira, Romain; Latouche, Camille

doi:10.1039/d0nj02316g

Cited by 29 publications

(20 citation statements)

References 48 publications

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“…There it can be seen that the PBE functional considerably underestimate E g , as expected, 40,47 while HSE06 functional provides E g values intermediate between B3LYP and PBE formulations, which only deviate by 10% from the experimental value. The fact that PBE underestimate the band-gap energy by approximately 1 eV (in our and previous studies 13 ) is consistent with recent studies from related vanadates, 47 which showed that the Hubbard U contribution should be included in PBE calculations to properly describe electronic structures of multiple vanadates.…”

Section: Resultssupporting

confidence: 92%

“…On the other hand, previous calculations have been carried out using the PBE functional, which is known to underestimate the band gap of vanadates. 47 These reasons and the present calculations indicate that the most correct determination of the band-gap is 3.5 eV. This is supported not only our calculations but also by the white color of Zn 2 V 2 O 7 .…”

Section: Resultssupporting

confidence: 88%

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Density-functional study of pressure-induced phase transitions and electronic properties of Zn₂V₂O₇

2021

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Section: Resultssupporting

confidence: 92%

Section: Resultssupporting

confidence: 88%

Density-functional study of pressure-induced phase transitions and electronic properties of Zn₂V₂O₇

2021

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“…In most cases of semiconducting materials, the functionals of LDA-CAPZ and GGA-PBE underestimate the band gap [20,21]. It is reported that the Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) is one of the approaches that is used to calculate a more accurate band gap of semiconducting materials [22][23][24][25]. Therefore, we have tried to explore the band gap using HSE06 along with LDA-CAPZ and GGA-PBE.…”

Section: Electronic Properties Electron Density Difference and Mullik...mentioning

confidence: 99%

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Hossain

Ali

Uddin

et al. 2021

Journal of Applied Physics

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In the present study, the structural and hitherto uninvestigated mechanical (elastic stiffness constants, machinability index, Cauchy pressure, anisotropy indices, brittleness/ductility, Poisson's ratio), electronic, optical, and thermodynamic properties of novel boron-rich compounds B 6 X (X = S, Se) have been explored using density functional theory. The estimated structural lattice parameters were consistent with the prior report. The mechanical and dynamical stability of these compounds have been established theoretically. The materials are brittle in nature and elastically anisotropic. The value of fracture toughness, K IC for the B 6 S and B 6 Se are ~ 2.07 MPam 0.5 , evaluating the resistance to limit the crack propagation inside the materials. Both B 6 S and B 6 Se compounds possess high hardness values in the range 31-35 GPa, and have the potential to be prominent members of the class of hard compounds. Strong covalent bonding and sharp peak at low energy below the Fermi level confirmed by partial density of states (PDOS) resulted in the high hardness. The profile of band structure, as well as DOS, assesses the indirect semiconducting nature of the titled compounds. The comparatively high value of Debye temperature (Θ D ), minimum thermal conductivity (K min ), lattice thermal conductivity (k ph ), low thermal expansion coefficient, and low density suggest that both boron-rich chalcogenides might be used as thermal management materials. Large absorption capacities in the mid ultraviolet region (3.2-15 eV) of the studied materials and low reflectivity (~16 %) are significantly noted. Such favorable features give promise to the compounds under investigation to be used in UV surface-disinfection devices as well as medical sterilizer equipment applications. Excellent correlations are found among all the studied physical properties of these compounds.

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“…Energetic calculations for each residue of the drugs binding sites in complex with the receptors PD‐1 and PDL‐1, highlighted in Figure 1, were done by using a gradient corrected DFT (Density Function Theory) framework, [26,27] together with the CPCM (Conductor‐like Polarizable Continuum Model) continuum solvation model [28–30] . A Monkhorst‐Pack 4 × 4 × 4 sampling was employed to evaluate integrals in reciprocal space.…”

Section: Methodsmentioning

confidence: 99%

Vibration properties of immune‐oncological drugs

Tavares

Albuquerque

2022

J Raman Spectroscopy

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Inhibition of programmed cell death receptor-1 (PD-1) and its counterpart ligands PD-L1 and PD-L2 pathways by the US-FDA's approved monoclonal antibodies pembrolizumab and nivolumab has delivered breakthrough therapies against a wide range of cancers, being an important issue for clinical research. Although many structural properties of these drugs have been unveiled, only few studies were focused on their vibrational features. To fill this gap, quantum chemistry calculations are employed to depict the binding energetic modes of these antibody drugs in order to obtain their vibrational properties through a Raman scattering spectroscopy. Detailed interpretation of their harmonic vibrational wavenumbers is also presented, mainly those in the range 2,750 to 3,750 (1,200 to 1,750) cm À1 for the oncological drug pembrolizumab (nivolumab). We believe that our theoretical/computational results may be a new viable technique for improving the cancer disease therapies.

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DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

Abstract: Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr2V2O7, Ba2V2O7, Ca2VO4Cl, Sr2VO4Cl, Mg3V2O8 and Zn3V2O8.

Cited by 29 publications

References 48 publications

Density-functional study of pressure-induced phase transitions and electronic properties of Zn₂V₂O₇

Density-functional study of pressure-induced phase transitions and electronic properties of Zn₂V₂O₇

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Vibration properties of immune‐oncological drugs

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DFT and hybrid-DFT calculations on the electronic properties of vanadate materials: theory meets experiments

Abstract: Herein is presented a theoretical study of the electronic structure and optical properties of six vanadium oxides: Sr2V2O7, Ba2V2O7, Ca2VO4Cl, Sr2VO4Cl, Mg3V2O8 and Zn3V2O8.

Cited by 29 publications

References 48 publications

Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7

Density-functional study of pressure-induced phase transitions and electronic properties of Zn2V2O7

Origin of high hardness and optoelectronic and thermo-physical properties of boron-rich compounds B6X (X = S, Se): A comprehensive study via DFT approach

Vibration properties of immune‐oncological drugs

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Density-functional study of pressure-induced phase transitions and electronic properties of Zn₂V₂O₇

Density-functional study of pressure-induced phase transitions and electronic properties of Zn₂V₂O₇