First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF<sub>3</sub>

Jin, Zhenhang; Wu, Yiman; Li, Song; Chen, Shanjun; Zhang, Weibin; Wu, Qingfeng; Zhang, Chuanzhao

doi:10.1088/2053-1591/ab5edc

Cited by 33 publications

(8 citation statements)

References 30 publications

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“…After this, incredible attention was given to this family of compounds. Due to having effective uses in science and technology, an extraordinary concentration was set to optical, as well as the electronic properties of perovskites, in the industry of lenses and semiconductors [ 2 ]. ABX 3 is the representative stoichiometry of perovskite crystal structure, where atoms “A”and “B” are from a standpoint for the cations, which are well-specified for an alkali metal andan alkaline earth metal, respectively, while “X” stands for an anion.…”

Section: Introductionmentioning

confidence: 99%

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

et al. 2022

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Using the full-potential linearized augmented plane wave (FP-LAPW) method, dependent on density functional theory, the simple cubic ternary fluoroperovskites XZnF3 (X = Al, Cs, Ga, In) compound properties, including structural, elastic, electronic, and optical, are calculated. To include the effect of exchange and correlation potentials, the generalized gradient approximation is applied for the optimization operation. This is identified, when we are changing the metallic cation specified as “X” when shifting to Al from Cs, the value of the bulk modulus is found to increase, showing the rigidity of a material. Depending upon the value of the bulk modulus, we can say that the compound AlZnF3 is harder and cannot be compressed as easily as compared to the other three compounds, which are having a lower value of the bulk modulus from AlZnF3. It is also found that the understudy compounds are mechanically well balanced and anisotropic. The determined value of the Poisson ratio, Cauchy pressure, and Pugh ratio shows our compounds have a ductile nature. From the computation of the band structure, it is found that the compound CsZnF3 is having an indirect band of 3.434 eV from (M-Γ), while the compounds AlZnF3, GaZnF3, and InZnF3 are found to have indirect band gaps of 2.425 eV, 3.665 eV, and 2.875 eV from (M-X), respectively. The optical properties are investigated for radiation up to 40 eV. The main optical spectra peaks are described as per the measured electronic structure. The above findings provide comprehensive insight into understanding the physical properties of Zn-based fluoroperovskites.

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Section: Introductionmentioning

confidence: 99%

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

et al. 2022

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“…The reported value of bandgap was 7.83 eV. Whereas the absorption value of this material lies in ultraviolet region [13].…”

Section: Introductionmentioning

confidence: 65%

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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“…Analyzing the relationship between the structural stability and physical properties and temperature and pressure is of great significance for a deeper and more comprehensive understanding of the structure and basic physical properties of NaBeF 3 and KBeF 3 crystals. Firstprinciples calculations based on the density functional theory and the pseudopotential method have been widely used in the research and calculation of materials science [12][13][14][15][16][17]. To comprehensively understand the physical properties of NaBeF 3 and KBeF 3 crystals under high pressure, this paper aimed to study the structure, electronic, optical and thermodynamic properties of NaBeF 3 and KBeF 3 crystals at high temperature and pressure using the density functional theory [18] and quasi-harmonic Debye model [19].…”

Section: Introductionmentioning

confidence: 99%

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

Song,

Chen,

Chen

et al. 2023

Phys. Scr.

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Based on the first-principles and quasi-harmonic Debye model, the structure, electronic, optical and thermodynamic properties of XBeF3 (X=Na, K) crystals at 0 ~ 30 GPa are systematically investigated for the first time. The lattice constant, elastic constants, and bulk modulus of NaBeF3 and KBeF3 crystals are calculated under zero temperature and zero pressure, which are consistent with the literature values. The studies of electronic properties show that the ultra-wide band gaps of NaBeF3 and KBeF3 crystals at 0 GPa are 7.096 eV and 7.720 eV, respectively. Their band gaps increase with increasing pressure, while their type is indirect without the influence of pressure. Besides, the band structure of XBeF3 crystal at 0 ~ 30 GPa is calculated by HSE06 functional. The variation of the XBeF3 band gap calculated by the HSE06 function with pressure is consistent with the trend of GGA functional. Additionally, the optical properties including reflectivity, absorption coefficient, complex refractive index, dielectric function and conductivity of NaBeF3 and KBeF3 crystals from 0 to 30 GPa have been comprehensively investigated. Using the quasi-harmonic Debye model, the relative volume, expansion coefficient, Debye temperature and heat capacity effect with pressures and temperatures of NaBeF3 and KBeF3 at 0 ~ 30 GPa are also researched. The Debye temperatures of NaBeF3 and KBeF3 at 300 K are calculated to be 656.38 K and 602.6 K respectively. At relatively high temperature, the heat capacity at constant volume gradually approaches the Dulong-Petit limit. The results in this paper show that NaBeF3 and KBeF3 crystals may be used in the fields of lens materials and window materials in the deep ultraviolet range. Additionally, the ultra-wide band gap characteristics of NaBeF3 and KBeF3 enable them to be useful as highly insulating layers and high-voltage capacitors.

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First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF₃

Cited by 33 publications

References 30 publications

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

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

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects

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First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF3

Cited by 33 publications

References 30 publications

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

Insight into the Exemplary Physical Properties of Zn-Based Fluoroperovskite Compounds XZnF3 (X = Al, Cs, Ga, In) Employing Accurate GGA Approach: A First-Principles Study

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

First-principles investigation of the ultra-wide band gap halides perovskite XBeF3 (X = Na, K) with pressure effects

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First-principles calculation of the electronic structure, optical, elastic and thermodynamic properties of cubic perovskite LiBeF₃

First-principles investigation of the ultra-wide band gap halides perovskite XBeF₃ (X = Na, K) with pressure effects