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First-principles study of structural, electronic and optical properties of the KCaX 3 (X = F and Cl ) compounds

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What this work says

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

inferredcites →https://doi.org/10.1002/pssb.2220700251openalex-snapshot
The Dispersion of Optical Constants of the KCdF3 and KCaF3 Crystals in the Far Infrared
inferredcites →https://doi.org/10.1016/0022-3697(95)00041-0openalex-snapshot
Local structure determination of Mn2+ in the ABCl3: Mn2+ chloroperovskites by EXAFS and optical spectroscopy
inferredcites →https://doi.org/10.1016/0167-2738(95)00172-3openalex-snapshot
Molecular dynamics simulation of ionic conductivity in the fluoride-perovskite KCaF3
inferredcites →https://doi.org/10.1016/j.commatsci.2012.02.020openalex-snapshot
The electronic and optical properties of the fluoroperovskite BaXF3 (X=Li, Na, K, and Rb) compounds
inferredcites →https://doi.org/10.1016/j.commatsci.2013.06.016openalex-snapshot
The electronic and optical properties of the fluoroperovskite XLiF3 (X=Ca, Sr, and Ba) compounds
inferredcites →https://doi.org/10.1016/j.cpc.2006.03.005openalex-snapshot
Linear optical properties of solids within the full-potential linearized augmented planewave method
inferredcites →https://doi.org/10.1016/j.jallcom.2013.05.144openalex-snapshot
Structural and impedance spectroscopy properties of Pr0.6Sr0.4Mn1−xTixO3±δ perovskites
inferredcites →https://doi.org/10.1016/j.optmat.2010.10.052openalex-snapshot
Investigation of structural and optoelectronic properties of BaThO3
inferredcites →https://doi.org/10.1016/j.physb.2013.01.009openalex-snapshot
First principle study of CsSrM3 (M=F, Cl)
inferredcites →https://doi.org/10.1016/j.ssi.2005.04.041openalex-snapshot
The anion disorder in the perovskite fluoride KCaF3
inferredcites →https://doi.org/10.1017/cbo9780511811296openalex-snapshot
Minerals
inferredcites →https://doi.org/10.1029/jb083ib03p01257openalex-snapshot
Finite strain isotherm and velocities for single‐crystal and polycrystalline NaCl at high pressures and 300°K
inferredcites →https://doi.org/10.1073/pnas.30.9.244openalex-snapshot
The Compressibility of Media under Extreme Pressures
inferredcites →https://doi.org/10.1088/0022-3719/10/16/019openalex-snapshot
A technique for relativistic spin-polarised calculations
inferredcites →https://doi.org/10.1103/physrev.136.b864openalex-snapshot
Inhomogeneous Electron Gas
inferredcites →https://doi.org/10.1103/physrevb.49.16223openalex-snapshot
Improved tetrahedron method for Brillouin-zone integrations
inferredcites →https://doi.org/10.1103/physrevb.51.9668openalex-snapshot
First-principles studies of the structural and optical properties of crystalline poly( para -phenylene)
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
inferredcites →https://doi.org/10.1143/jjap.41.l365openalex-snapshot
Band Structures of Perovskite-Like Fluorides for Vacuum-Ultraviolet-Transparent Lens Materials

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

inferred← citeshttps://doi.org/10.2139/ssrn.4639739openalex-extracted
Pressure-Driven Modification of Optoelectronic Features of ACaCl 3 (A = Cs, Tl) for Device Applications
inferred← citeshttps://doi.org/10.1007/s00269-017-0920-3openalex-snapshot
The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations
inferred← citeshttps://doi.org/10.1007/s11082-026-09114-6openalex-snapshot
Pressure-induced tuning of the structural, electronic, optical, and thermoelectric properties of cubic LiCaBr₃: a first-principles study
inferred← citeshttps://doi.org/10.1007/s11664-017-5817-xopenalex-snapshot
Investigation of the Perovskite KSrX3 (X = Cl and F) Compounds, Examining the Optical, Elastic, Electronic and Structural Properties: FP-LAPW Study
inferred← citeshttps://doi.org/10.1016/j.cjph.2023.07.013openalex-snapshot
Modeling of structural, electronic, optical, and thermoelectric properties of CsPb(I1-xBrx)3 (x=0, 1, 2, 3) solid solutions by first principle approach
inferred← citeshttps://doi.org/10.1016/j.cocom.2019.e00432openalex-snapshot
Ab-initio investigations of the structural, electronic, magnetic and optical properties of Ca1-xEuxLiF3 fluoroperovskite
inferred← citeshttps://doi.org/10.1016/j.cocom.2022.e00737openalex-snapshot
Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = be, Ca and Sr) for optoelectronic applications
inferred← citeshttps://doi.org/10.1016/j.cocom.2024.e00879openalex-snapshot
Pressure-induced band gap engineering and enhanced optoelectronic properties of non-toxic Ca-based perovskite CsCaCl3: Insights from density functional theory
inferred← citeshttps://doi.org/10.1016/j.est.2024.111639openalex-snapshot
Investigation SrLiF3-xHx perovskites through ion replacement mechanism for advance solid hydrogen storage systems: A prediction through DFT-based calculations
inferred← citeshttps://doi.org/10.1016/j.est.2025.117963openalex-snapshot
First-principles investigation on hydrogen solid storage in Na1-xKxBeH3 and NaBe1-xMgxH3
inferred← citeshttps://doi.org/10.1016/j.heliyon.2024.e26733openalex-snapshot
RETRACTED: Pressure-driven modification of optoelectronic features of ACaCl3 (A = Cs, Tl) for device applications
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2022.10.187openalex-snapshot
Efficient hydrogen storage in KCaF3 using GGA and HSE approach
inferred← citeshttps://doi.org/10.1016/j.ijhydene.2023.07.099openalex-snapshot
Effects of metals (X = Be, Mg, Ca) encapsulation on the structural, electronic, phonon, and hydrogen storage properties of KXCl3 halide perovskites: Perspective from density functional theory
inferred← citeshttps://doi.org/10.1016/j.ijleo.2018.03.128openalex-snapshot
Optical study of cubic, and orthorhombic structures of XCaCl 3 (X = K, Rb) compounds: Comparative Ab initio calculations
inferred← citeshttps://doi.org/10.1016/j.matchemphys.2016.12.033openalex-snapshot
Comparative first-principles calculations of the electronic, optical, elastic and thermodynamic properties of XCaF3 (X = K, Rb, Cs) cubic perovskites
inferred← citeshttps://doi.org/10.1016/j.mseb.2022.115645openalex-snapshot
Band gap shifting of halide perovskite CsCaBr3 from ultra-violet to visible region under pressure for photovoltaic applications
inferred← citeshttps://doi.org/10.1016/j.mseb.2025.118198openalex-snapshot
Theoretical analysis of double perovskite A2HfNiO6 (where A = Ba, Ca, and Sr) for structural, elastic optical, electronic, thermoelectric and magnetic properties for spintronics applications
inferred← citeshttps://doi.org/10.1016/j.mseb.2025.118353openalex-snapshot
Magnetic, Electronic, and thermoelectric potential of X2NiMnO6 (X = Dy, Ho, Er, Tm, Yb) perovskites in optoelectronics via DFT analysis
inferred← citeshttps://doi.org/10.1016/j.mseb.2026.119589openalex-snapshot
Pressure-tailored metallization in Cs₂AgSbCl₆: a VBM-driven semiconductor-to-metal transition in lead-free double perovskites
inferred← citeshttps://doi.org/10.1016/j.mssp.2023.107363openalex-snapshot
A lead-free environment-friendly material for optoelectronic and photocatalytic applications: A computational approach
inferred← citeshttps://doi.org/10.1016/j.mtcomm.2026.116231openalex-snapshot
Investigations into photocatalytic water splitting through hydrostatic pressure enhanced optoelectronic transitions in calcium-based perovskite chloride
inferred← citeshttps://doi.org/10.1016/j.physb.2019.03.028openalex-snapshot
Effects of rare earth element Eu on structural, electronic, magnetic, and optical properties of fluoroperovskite compounds SrLiF3: First principles calculations
inferred← citeshttps://doi.org/10.1016/j.physb.2019.04.019openalex-snapshot
Thermoelectric properties of KCaF3
inferred← citeshttps://doi.org/10.1016/j.physb.2024.416538openalex-snapshot
Indirect to direct band gap transition of ABI3 (A = Rb, Cs; B = Ca, Sr) perovskites under hydrostatic pressure for photovoltaic and optoelectronic applications: A DFT study
inferred← citeshttps://doi.org/10.1016/j.physleta.2017.01.001openalex-snapshot
First-principles calculations on the structural and electronic properties of cubic KCaF 3 and NaCaF 3 (001) surfaces
inferred← citeshttps://doi.org/10.1038/s41598-024-73412-wopenalex-snapshot
DFT simulations of the elastic, optoelectronic, and thermoelectric attributes of AOsCl3 (A = K, Rb), a robust and environmentally friendly perovskites for green energy implications
inferred← citeshttps://doi.org/10.1039/d1ra06430dopenalex-snapshot
Ultra-violet to visible band gap engineering of cubic halide KCaCl 3 perovskite under pressure for optoelectronic applications: insights from DFT
inferred← citeshttps://doi.org/10.1080/08927022.2021.1992406openalex-snapshot
Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation
inferred← citeshttps://doi.org/10.1088/1402-4896/ad911copenalex-snapshot
First-principles investigation on the structure, electronic, mechanical and optical properties of silver based perovskites AgBX3 (B=Be, Mg; X=Br and I)
inferred← citeshttps://doi.org/10.1088/2631-8695/ae3ecdopenalex-snapshot
Wide-band-gap and thermal stability of NaCaX 3 (X = Cl, Br, I) lead-free halide perovskites: a first-principles study
inferred← citeshttps://doi.org/10.1139/cjc-2025-0044openalex-snapshot
Tuning the structural, optoelectronic, mechanical, and hydrogen storage properties of metal hydride RbGeCl 3 : DFT insight
inferred← citeshttps://doi.org/10.12693/aphyspola.149.106openalex-snapshot
DFT Study of TlSrF3: Structural, Optical, and Thermodynamic Properties
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