First principles calculations of structural, electronic and optical properties of BaLiF3

Korba, S. Amara; Meradji, H.; Ghémid, S.; Bouhafs, B.

doi:10.1016/j.commatsci.2008.08.012

Cited by 54 publications

(39 citation statements)

References 20 publications

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“…2. The calculated results are in good agreement with the results reported in Ref [6]. In this paper, all the curves related to the perfect LiBaF 3 crystal are plotted in dotted lines and the LiBaF 3 crystal containing interstitial fluoride are plotted in solid lines.…”

Section: Electronic Structures and Absorption Bandssupporting

confidence: 88%

“…K. Shimamura and A. Bensalah [5] have grown pure LiBaF 3 using Czochralski method. Nishimatsu et al [6] performed local density approximation based on ab initio calculations for band structure of LiBaF 3 crystal. S. Amara Korba et al [7] studied the structural, electronic and optical properties of LiBaF 3 crystal using the full-potential linearized augmented plane-wave method (FP-LAPW).…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

First-principles study of LiBaF3 crystals containing interstitial fluoride

Qiao

Liu

Zhang

et al. 2010

Current Applied Physics

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Section: Electronic Structures and Absorption Bandssupporting

confidence: 88%

Section: Introductionmentioning

confidence: 99%

First-principles study of LiBaF3 crystals containing interstitial fluoride

Qiao

Liu

Zhang

et al. 2010

Current Applied Physics

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“…The obtained B 0 values and their pressure derivative B Ã 0 are listed in Table 1 along with previous theoretical and experimental values [16,17]. The bulk modulus decreases as traversed from Ca to Ba elements due to the increases of the compounds volume, this result expected where the bulk modulus decreases as the volume of unit cell increases.…”

Section: Structural Propertiesmentioning

confidence: 66%

“…The calculated lattice constants for fluoroperovskite XLiF 3 (X = Ca, Sr and Ba) as determined from geometry optimization at zero pressure is given in Table 1 together with the available experimental and theoretical previous result. The lattice constants are calculated using Murnaghan's equation of state [8], which are in agreement with previous studies [15][16][17][18].…”

Section: Structural Propertiesmentioning

confidence: 96%

The electronic and optical properties of the fluoroperovskite XLiF3 (X=Ca, Sr, and Ba) compounds

Mousa

Mahmoud

Khalifeh

2013

Computational Materials Science

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“…Considerable optical functions like the refraction index n(ω) and extinction coefficient k(ω) can be appraised by the following equations [44][45][46]:…”

Section: Optical Propertiesmentioning

confidence: 99%

A Comparison of the~Structural, Electronic, Optical and Elastic Properties of Wurtzite, Zinc-Blende and Rock Salt TlN: A DFT Study

et al. 2016

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In this article we investigated structural, electronic, elastic, and optical properties of TlN in three phases, using full potential linear augmented plane wave method in the density functional theory frame with WIEN2k code. The calculations have been done in the generalized Perdew-Burke-Ernzerhof generalized gradient approximation, the generalized Wu-Cohen gradient approximation, the generalized Perdew-Burke-Ernzerhof solid gradient approximation, local density approximation, and the modified Becke-Johnson approximations. In spite of the absence of any experimental data for TlN, our results are compared with other results achieved by other different approximations which shows a good agreement with them. The band gap for TlN in wurtzite and zinc-blende are obtained to be 0.07 and 0.09 eV within modified Becke-Johnson-local density approximation+spin-orbit approximation, respectively. The structural properties such as phase transitions, equilibrium lattice parameters, bulk modulus and its first pressure derivative were obtained using an optimization method. Moreover, we calculated quantities such as elastic constants, the Young modulus, shear modulus, the Poisson ratio, and sound velocities for longitudinal and transverse waves, the Debye temperature and the Kleinman parameters in different approximations and we show that TlN is softer than other nitrides of the III-group. The static calculations predicted that wurtzite to rock salt and zinc-blende to rock salt phase transitions occur at 14.7 GPa and 15.8, respectively. The optical properties of TlN in three phases, calculated in generalized gradient approximation and local density approximation and imaginary part of dielectric function show that TlN in wurtzite and zinc-blende phases have semiconductor properties but rock salt phase do not show. As well as, we investigate the influence of the hydrostatic pressure on the elastic parameters and energy band structures for TlN (zinc-blende) within local density approximation.

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First principles calculations of structural, electronic and optical properties of BaLiF3

Cited by 54 publications

References 20 publications

First-principles study of LiBaF3 crystals containing interstitial fluoride

First-principles study of LiBaF3 crystals containing interstitial fluoride

The electronic and optical properties of the fluoroperovskite XLiF3 (X=Ca, Sr, and Ba) compounds

A Comparison of the~Structural, Electronic, Optical and Elastic Properties of Wurtzite, Zinc-Blende and Rock Salt TlN: A DFT Study

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