Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF 3 under pressure

Soleimanpour, Sh; Kanjouri, Faramarz

doi:10.1007/s12648-014-0635-y

Cited by 25 publications

(20 citation statements)

References 33 publications

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“…We also observe from Fig.6 that the maximum band energy occurs at the Fermi level at the symmetry point R. In the conduction band, minimum in energy occurs at 6.4 eV above the Fermi level at the point symmetry Γ and from this plot in Fig.6, we find that it is an indirect type of transition which takes place along R -Γ symmetry directions. The calculated value of indirect band gap is 6.4 eV, which is higher than the calculated value [15] through 0.3 eV and slightly smaller than other calculated value [16].…”

Section: Crystal Structurecontrasting

confidence: 75%

“…Our calculated values of a, B, and B' are compared with previous experimental and theoretical results which are mentioned in table 1. We note that the result of the lattice constant obtained within our GGA calculations is slightly higher than the corresponding experimental values [12,18] and calculated value [15,16] but it is slightly less than calculated value [17]. Density of states (DoS) We find from this plot that in the valence region, the total DOS of KCaF 3 showed the occurrence of a maximum peak at 0.31 eV below the Fermi level.…”

Section: Crystal Structurementioning

confidence: 47%

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Study of Structural and Electronic Properties of Fluoride Perovskite KCaF3 using FP-LAPW Method

Neupane¹,

Thapa

2017

Himalayan Physics

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Abstract:To study the structural and electronic properties of cubical perovskite KCaF 3 , the first principles calculation within the full potential linearized augmented plane wave (FP-LAPW) method is applied. The exchange correlation effects are included through the GGA exchange potential. The calculated structural properties such as equilibrium lattice constant, the bulk modulus and its pressure derivative are in agreement with the published results of other authors. From our study we have found that the band gap of KCaF 3 is 6.4 eV which is the indication of insulating behavior.

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Section: Crystal Structurecontrasting

confidence: 75%

Section: Crystal Structurementioning

confidence: 47%

Study of Structural and Electronic Properties of Fluoride Perovskite KCaF3 using FP-LAPW Method

Neupane¹,

Thapa

2017

Himalayan Physics

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“…[12].The pressure effects on the elastic, electronic and optical properties of KCaF3 were studied in Ref. [13] using the WIEN2K code. The KCaF 3 and RbCaF 3 perovskites were considered in Refs.…”

Section: Introductionmentioning

confidence: 99%

First-principles Study of the Correlation between Host Components and Properties of IAIIAF3 Cubic Perovskite Compounds

Li¹,

Wang²,

Liu³

2017

JMI

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For the first time the structural, elastic and band gap properties of 10 perovskite crystals IAIIAF 3 (IA=K, Rb; IIA=Be, Mg, Ca, Sr, Ba) were calculated systematically using the CRYSTAL09 program. Several trends in the variation of these properties in relation to the Ionic radius R of the alkaline-earth metals ions were found. In particular, the lattice parameter of these compounds increases with R, whereas the elastic constants and band gap decrease. The Research of above properties will be very helpful in order to further improve their performances on the high-technology applications.

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“…Elastic moduli were seemed to be pressure dependent along with the directional dependence of Young's Moduli, whereas the pressure was provided in the range of 0-40 GPa. A linear dependence of Energy band gap on pressure was also shown, however, different techniques gave different results for the value of band gap, but the main value is 6.1eV in R-Γ, which varied on providing pressure [9].…”

Section: Introductionmentioning

confidence: 91%

“…This X is further attached with mono-valent A and divalent B cations in a quite attractive yet technical way. This stoichiometry then exposes numerous electronic, magnetic, and optical changes in response to a variety of temperature and pressure [2].…”

Section: Introductionmentioning

confidence: 99%

Ultra-wide bandgap semiconductor behavior of NaCaF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties: First-principles computation

Gillani¹,

Fatima²,

Shakil³

et al. 2021

Preprint

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A comprehensive theoretical study to investigate the outcomes of externally applied static isotropic pressure (0 GPa - 50 GPa) on electronic, optical and structural properties of NaCaF3, using density functional theory (DFT) based CASTEP (Cambridge Serial Total Energy Package) code with ultra-soft pseudo-potential USP plane wave and Perdew Burke Ernzerhof (PBE) exchange-correlation functional of Generalized Gradient Approximation (GGA), is reported. The electronic bandgap shows the increasing trend 4.773 eV - 6.203 eV (direct bandgap) with increasing external pressure. The increase in bandgap is significant up to 20 GPa as compared to higher external pressures. The mystery of increasing band gap is nicely decoded by total density of states (TDOS) and elemental partial density of states (EPDOS). Optical properties have been calculated to analyze the impact of increment in band gap on them. We observed that highest peak of energy loss function L(w) shows the blue shift which confirms the increment of band gap. At zero photon energy, for 0 GPa, the static refractive index n(w) has value of 1.4456. After applying external pressure, there is a slight increase in n(w) which favors the semiconducting behavior of ternary compound. The energy points at which the absorption peak is maxima, the refractive index has lowest value.

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Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF 3 under pressure

Cited by 25 publications

References 33 publications

Study of Structural and Electronic Properties of Fluoride Perovskite KCaF3 using FP-LAPW Method

Study of Structural and Electronic Properties of Fluoride Perovskite KCaF3 using FP-LAPW Method

First-principles Study of the Correlation between Host Components and Properties of IAIIAF3 Cubic Perovskite Compounds

Ultra-wide bandgap semiconductor behavior of NaCaF3 fluoro-perovskite with external static isotropic pressure and its impact on optical properties: First-principles computation

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