First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

Bakri, Badis; Driss, Zied; Berri, Saadi; Khenata, R.

doi:10.1007/s12648-017-1055-6

Cited by 14 publications

(6 citation statements)

References 65 publications

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“…According to B / G (Pugh's criteria), both the materials are ductile. The Poisson ratio v 33 determines the brittleness of the material; if v is greater than 0.26, the material is ductile; else, it is brittle. Table 3 lists the values.…”

Section: Resultsmentioning

confidence: 99%

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

et al. 2022

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Section: Resultsmentioning

confidence: 99%

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

et al. 2022

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“…In addition, some of the optical properties were also discussed. 32 First-principles prediction of cadmium-based MCdF3 (M = Rb, Tl) fluoroperovskites structural, electronic, optical, and elastic properties were reported by A. Cheriet et al 33 Basic structural parameters were reported, and, in addition, the electronic properties were calculated with the modified Beck-Johnson approach, consequently resulting in an indirect bandgap for the MCdF3. Upon carefully examining the relevant literature on fluoroperovskites NaQF3 (Q = Ag, Pb, Rh, and Ru), we believe that there exists no theoretical and experimental study for these compounds.…”

Section: Introductionmentioning

confidence: 99%

Structural, electronic, elastic, and magnetic properties of NaQF ₃ (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

Husain

Rahman

Khan

et al. 2021

Intl J of Energy Research

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This study presents some physical properties of fluoroperovskite NaQF3 (Q = Ag, Pb, Rh, and Ru) compounds computed with the help of the firstprinciple study. Fundamental structural features, ie, basic structural parameters, are investigated and reported, including the lattice constant, bulk modulus, and its pressure derivative. The compounds of interest are founded to be structurally stable. The Goldschmidt's tolerance factor (τ) is an indicator for the stability and distortion of perovskites crystal structures; it is found that τ is 0.951 for NaAgF 3 , 0.954 for NaPbF 3 , 0.934 for NaRhF 3 , and 0.971 for NaRuF 3 ; therefore, NaQF3 (Q = Ag, Pb, Rh, and Ru) are stable fluoroperovskites. Elastic properties are computed, and it is examined that all the compounds are elastically stable, anisotropic, and ductile. For all these materials, the electronic band structure and density of states in both spin-up and spin-down schemes are simulated and presented. In the spin-up scheme of NaAgF3 material, an indirect bandgap of 2.54 (eV) exists from M -Γ, while in the spin-down scheme, NaAgF3 has no bandgap. Bandgap of 1.44 (eV) for NaRhF3 exist in spin-down configuration and an overlapping pattern in spin-up case, which confirms the spin-polarized behavior at

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“…The Pugh’s criteria value of B/G is greater than 1.750, demonstrating the ductility of both materials. A material’s brittleness is concluded by the v [ 26 ]. If v is larger than 0.260, the material is ductile and brittle, as illustrated in Table 2 .…”

Section: Resultsmentioning

confidence: 99%

Insight into the Physical Properties of Fluoro-Perovskites Compounds of Tl-Based TlMF3 (M = Au, Ga) Compounds Studied for Energy Generation Utilizing the TB-MBJ Potential Approximation Approach

et al. 2023

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Fluoro-perovskites compounds based on the Tl element TlMF3 (M = Au, Ga) were examined computationally, and their different aspects, studied utilizing TB-mBJ potential approximations, can be used for the generation of energy because of their ever-increasing power conversion efficiency. Birch Murnaghan’s graph and tolerance factor show that these composites are structurally cubic and stable. The optimum volume of the compounds corresponding to the optimum energies and the optimized lattice constants were computed. The algorithm IRelast was used to predict the elastic information, and these results demonstrated that the presented compounds are stable mechanically and show anisotropic and ductile properties. TlAuF3 and TlGaF3 have an indirect band energy gap at (M-X) positions, with a forbidden energy gap of −0.55 eV for TlAuF3 and 0.46 eV for TlGaF3. The compounds show a metallic nature due to a small indirect band gap. Different component states corresponding to the upper and lower bands of the Fermi energy level are influenced by the total density in the different states and the density in various directions (TDOS & PDOS). These composites exhibit strong absorption, conductivity, and reflective coefficients at higher energy series together with a low refractive index, given by an inquiry into optical properties. The applications of these composites are thought to be good for conduction purposes in industries due to the indirect band gap. For the first time, computational analysis of these novel compounds offers a thorough understanding of their many characteristics.

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First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

Cited by 14 publications

References 65 publications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

Structural, electronic, elastic, and magnetic properties of NaQF ₃ (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

Insight into the Physical Properties of Fluoro-Perovskites Compounds of Tl-Based TlMF3 (M = Au, Ga) Compounds Studied for Energy Generation Utilizing the TB-MBJ Potential Approximation Approach

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First-principles investigation for some physical properties of some fluoroperovskites compounds ABF3 (A = K, Na; B = Mg, Zn)

Cited by 14 publications

References 65 publications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3 (L = Ca, Cd) compounds for optoelectronic applications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF3 (L = Ca, Cd) compounds for optoelectronic applications

Structural, electronic, elastic, and magnetic properties of NaQF 3 (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes

Insight into the Physical Properties of Fluoro-Perovskites Compounds of Tl-Based TlMF3 (M = Au, Ga) Compounds Studied for Energy Generation Utilizing the TB-MBJ Potential Approximation Approach

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First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

First-principal investigations of electronic, structural, elastic and optical properties of the fluoroperovskite TlLF₃ (L = Ca, Cd) compounds for optoelectronic applications

Structural, electronic, elastic, and magnetic properties of NaQF ₃ (Q = ag, Pb, Rh, and Ru) flouroperovskites: A first‐principle outcomes