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Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites

https://doi.org/10.1016/j.matchemphys.2016.12.033
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Structure and spectroscopy of Cr3+ defects in KMgF3, KZnF3, and CsCaF3 crystals. An ab initio model potential embedded cluster study
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Raman Scattering Study of Potassium Calcium Fluoride KCaF3
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Elastic, electronic and optical properties of the cubic fluoro-perovskite KCaF 3 under pressure
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A simplified method for calculating the debye temperature from elastic constants
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Vibronic laser action of V2+:CsCaF3
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Hybrid density-functional calculations of structural, elastic and electronic properties for a series of cubic perovskites CsMF3 (M=Ca, Cd, Hg, and Pb)
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First-principles calculations of structural, elastic and electronic properties of CsCaF3 compound
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Linear optical properties of solids within the full-potential linearized augmented planewave method
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Lattice constant of cubic perovskites
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Prediction of lattice constant in cubic perovskites
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Comment on “Prediction of lattice constant in cubic perovskites”
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Shift of indirect to direct bandgap in going from K to Cs in MCaF3 (M = K, Rb, Cs)
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Theoretical study of the structural, elastic, electronic and optical properties of XCaF3 (X = K and Rb)
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The anion disorder in the perovskite fluoride KCaF3
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Luminescence properties of the RbCaF3 crystal at X-ray excitation
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Extrema of Young’s modulus for cubic and transversely isotropic solids
inferredcites →https://doi.org/10.1016/s0022-2313(99)00028-9openalex-snapshot
Luminescence properties of Pr3+ and Ce3+ in KCaF3 single crystals
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Perovskite CaTiO3 as an incipient ferroelectric
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Aspects of the formation and mobility of protonic charge carriers and the stability of perovskite-type oxides
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Introduction to the Physics of the Earth's Interior
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Origin of ferroelectricity in perovskite oxides
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The Compressibility of Media under Extreme Pressures
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Theoretical calculations on layered perovskites: implications for photocatalysis
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Theoretical calculations on layered perovskites: implications for photocatalysis
inferredcites →https://doi.org/10.1088/0256-307x/29/11/117102openalex-snapshot
First-Principles Study of Electronic Structure and Optical Properties of Cubic Perovskite CsCaF3
inferredcites →https://doi.org/10.1088/0370-1298/65/5/307openalex-snapshot
The Elastic Behaviour of a Crystalline Aggregate
inferredcites →https://doi.org/10.1088/0953-8984/28/31/315403openalex-snapshot
Calculated high-pressure structural properties, lattice dynamics and quasi particle band structures of perovskite fluorides KZnF 3 , CsCaF 3 and BaLiF 3
inferredcites →https://doi.org/10.1088/0953-8984/3/26/010openalex-snapshot
The electronic structures of V2+-doped fluoride crystals
inferredcites →https://doi.org/10.1088/0953-8984/5/6/011openalex-snapshot
Spectroscopic properties of Ni2+in RbCaF3and RbCdF3
inferredcites →https://doi.org/10.1088/0953-8984/7/7/021openalex-snapshot
EPR study of a trigonally symmetric Gd3+centre in RbCaF3
inferredcites →https://doi.org/10.1088/2053-1591/3/4/045903openalex-snapshot
Investigation of the structural, mechanical, dynamical and thermal properties of CsCaF3and CsCdF3
inferredcites →https://doi.org/10.1103/physrevb.23.5048openalex-snapshot
Self-interaction correction to density-functional approximations for many-electron systems
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Ions in crystals: The topology of the electron density in ionic materials.II. The cubic alkali halide perovskites
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Ground State of the Electron Gas by a Stochastic Method
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A PrioriPredictions of Phase Transitions in KCa F3 and RbCa F3 : Existence of a New Ground State
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Generalized Gradient Approximation Made Simple
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Elastic Constants and Their Measurement
inferredcites →https://doi.org/10.1142/s0217979214501392openalex-snapshot
First-principles study of structural, electronic and optical properties of the KCaX 3 (X = F and Cl ) compounds
inferredcites →https://doi.org/10.1142/s0217979214501926openalex-snapshot
The elastic, electronic and optical properties of RbCaX 3 ( X = F , Cl ) compounds
inferredcites →https://doi.org/10.1524/zkri.220.5.567.65075openalex-snapshot
First principles methods using CASTEP

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