Incipient geometric lattice instability of cubic fluoroperovskites

Dubrovin, R. M.; Garcia-Castro, A. C.; Siverin, N. V.; Новикова, Н. Н.; Болдырев, К. Н.; Romero, Aldo H.; Pisarev, R. V.

doi:10.1103/physrevb.104.144304

Cited by 14 publications

(6 citation statements)

References 108 publications

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“…, magnetism, ferroelectricity, multiferroicity, superconductivity, piezoelectricity, colossal magnetoresistance, etc. 8–16 And due to these properties, perovskites are the key materials for several technological applications including optoelectronic, photonic, and spintronic appliances i.e. , a promising candidate for radiation detection, photovoltaic absorbance and a laser medium.…”

Section: Introductionmentioning

confidence: 99%

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃and InBeCl₃: a DFT study

et al. 2022

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Section: Introductionmentioning

confidence: 99%

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃and InBeCl₃: a DFT study

et al. 2022

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“…The full potential linearized augmented plane wave (FP-LAPW) technique was recycled to calculate the data for these substances using the coding computer application WIEN2K [17][18][19][20][21][22]. The electronic and other parameters, such as optical, density of state and so on, were calculated using the Tran-Blaha modified Becke-Johnson exchange potential approximation (TB-mBJ) technique.…”

Section: Computational Methodologymentioning

confidence: 99%

“…The results of a large number of studies concluded that these complexes are usually stable mechanically and elastically anisotropic [4][5][6]. Uses of the ABF 3 composite include high-efficiency photovoltaic and energy storage systems used in the automobile and electronics industries [7,8]. To generate stable fluoro-perovskites, F (fluorine) is normally coupled with other compounds, such as transition metals and organic and or inorganic compounds.…”

Section: Introductionmentioning

confidence: 99%

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

et al. 2023

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This work describes an ab initio principle computational examination of the optical, structural, elastic, electronic and mechanical characteristics of aluminum-based compounds AlRF3 (R = N, P) halide-perovskites. For optimization purposes, we used the Birch–Murnaghan equation of state and discovered that the compounds AlNF3 and AlPF3 are both structurally stable. The IRelast software was used to compute elastic constants (ECs) of the elastic properties. The aforementioned compounds are stable mechanically. They exhibit strong resistance to plastic strain, possess ductile nature and anisotropic behavior and are scratch-resistant. The modified Becke–Johnson (Tb-mBJ) approximation was adopted to compute various physical properties, revealing that AlNF3 and AlPF3 are both metals in nature. From the density of states, the support of various electronic states in the band structures are explained. Other various optical characteristics have been calculated from the investigations of the band gap energy of the aforementioned compounds. These compounds absorb a significant amount of energy at high levels. At low energy levels, the compound AlNF3 is transparent to incoming photons, whereas the compound AlPF3 is somewhat opaque. The examination of the visual details led us to the deduction that the compounds AlNF3 and AlPF3 may be used in making ultraviolet devices based on high frequency. This computational effort is being made for the first time in order to investigate the aforementioned properties of these chemicals, which have yet to be confirmed experimentally.

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“…See also, for the relationship between t and the SG, the recent paper reported by Dubrovin et al in ref. 15.…”

Section: Introductionmentioning

confidence: 99%

The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation

Pascale

Atallah

El‐Kelany

et al. 2023

Phys. Chem. Chem. Phys.

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Incipient geometric lattice instability of cubic fluoroperovskites

Cited by 14 publications

References 108 publications

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃and InBeCl₃: a DFT study

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃and InBeCl₃: a DFT study

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation

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Incipient geometric lattice instability of cubic fluoroperovskites

Cited by 14 publications

References 108 publications

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3and InBeCl3: a DFT study

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl3and InBeCl3: a DFT study

A Computational First Principle Examination of the Elastic, Optical, Structural and Electronic Properties of AlRF3 (R = N, P) Fluoroperovskites Compounds

The role of the A monovalent cation in the AVF3 perovskite series. A quantum mechanical investigation

Contact Info

Product

Resources

About

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃and InBeCl₃: a DFT study

Insight into the exemplary structural, elastic, electronic and optical nature of GaBeCl₃and InBeCl₃: a DFT study

The role of the A monovalent cation in the AVF₃ perovskite series. A quantum mechanical investigation