Structural, electronic properties and charge density distribution of the LiNaB4O7: Theory and experiment

Reshak, A.H.; Chen, Xuean; Auluck, S.; Kamarudin, H.

doi:10.1016/j.matchemphys.2012.09.031

Cited by 17 publications

(4 citation statements)

References 31 publications

(25 reference statements)

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“…The modified Becke-Johnson potential approximation approach is considered to be better than LDA, GGA and EVGGA in obtaining a better band gap value that is mostly underestimated by LDA, GGA and EVGGA. 46,47 We would like to mention here that in our previous studies, [48][49][50][51][52][53] we have calculated the energy band gap using the FPLAPW method with the mBJ potential approximation approach for several systems whose energy band gaps are known experimentally. We found very good agreement with the experimental data.…”

Section: Theoretical Calculationsmentioning

confidence: 99%

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Reshak

2014

Phys. Chem. Chem. Phys.

156

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Tantalum oxynitride has been studied as an active photocatalyst under visible light, using a full potential linearized augmented plane wave method within the framework of density functional theory. The electronic and optical properties of TaON are calculated using local density approximation (LDA), generalized gradient approximation (GGA), Engel-Vosko generalized gradient approximation (EVGGA) and the modified Becke-Johnson (mBJ) potential approximation to describe the exchange-correlation potential. The calculated band gap value obtained by the mBJ approximation approach (2.5 eV) is very close to the experimental result (2.5 eV). We found that hybridization among the Ta-d, O-p and N-p states results in the formation of a covalent bond between Ta-N and Ta-O. The calculated optical properties confirm that the TaON is an active photocatalyst under visible light irradiation. TaON has a high dielectric constant and the components show anisotropy in the energy range between 3.0 eV and 10.0 eV. A high refractive index of 2.47 at 632.8 nm is obtained which shows better agreement with the experimental value (2.5 at 632.8 nm) than previous results.

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Section: Theoretical Calculationsmentioning

confidence: 99%

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Reshak

2014

Phys. Chem. Chem. Phys.

156

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“…This elucidates that mBJ approach shows a better optical gap compared to LDA, GGA and EVGGA. According to our previous experience with mBJ [62][63][64][65][66][67] we nd that mBJ brings the energy gap closer to the experimental one therefore we preferred mBJ scheme for calculations of the linear and nonlinear optical properties as they are very sensitive to the band gap. Fig.…”

Section: Linear Optical Propertiesmentioning

confidence: 99%

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

2014

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The linear and nonlinear optical susceptibilities of AA and AB stacking of the carbon nitride polymorph were calculated using the all electron full potential linear augmented plane wave method based on density functional theory. The complex part of the dielectric function is calculated using the recently modified Becke and Johnson (mBJ) approximation which gives a better optical gap in comparison to the Ceperley-Alder (CA) local density approximation, the Perdew-Burke-Ernzerhof generalized gradient approximation, and the Engel-Vosko generalized gradient approximation. The complex dielectric function and other optical constants like refractive index, absorption coefficient, reflectivity and energy loss function are calculated and discussed in detail. The calculated uniaxial anisotropy (À1.06 and À1.04)gives a maximum value of birefringence (À0.89 and À0.87) which increases the suitability of both AA and AB stacking for a large second harmonic generation. The calculated second order susceptibility tensor components |c 333 (u)| at the static limit are calculated to be (1.6 Â 10 À30 esu and 9.6 Â 10 À30 esu) respectively.

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“…However, in this case the topological analysis of the theoretical charge density distributions was performed with TOPOND14 In table 5 In the literature, charge density has already been described in the case of several structures containing boron. [26][27][28][29] Although some of them include B O, those manuscripts were not directly focused the bond charge and types. However, information about the properties at BCP's of such bonds (see Table 6) is presented in some of them.…”

Section: Calculationsmentioning

confidence: 99%

Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH₄)₂B₄O₅(OH)₄·2H₂O

et al. 2022

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Structural, electronic properties and charge density distribution of the LiNaB4O7: Theory and experiment

Cited by 17 publications

References 31 publications

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH₄)₂B₄O₅(OH)₄·2H₂O

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Structural, electronic properties and charge density distribution of the LiNaB4O7: Theory and experiment

Cited by 17 publications

References 31 publications

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Ab initio study of TaON, an active photocatalyst under visible light irradiation

Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C3N4)

Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH4)2B4O5(OH)4·2H2O

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Linear and nonlinear optical properties for AA and AB stacking of carbon nitride polymorph (C₃N₄)

Charge density studies of single and transient (single to double) boron–oxygen bonds in (NH₄)₂B₄O₅(OH)₄·2H₂O