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Electronic and Optical Properties of LiTaO3 Doped with Erbium and Praseodymium Atoms Coupled with Quantum Theory of Atoms in Molecules and Electron Localization Function Analyzes

https://doi.org/10.2139/ssrn.5029526
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Luminescent properties of stoichiometric Er:LiTaO3 submicron particles synthesized by a modified solid-state combustion route
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Computational and experimental data for undoped and Er-doped lithium tantalate nanofluorescent probes
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Concentration-dependent upconversion emission in Er-doped and Er/Yb-codoped LiTaO3 polycrystals
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Intense mechanoluminescence and photostimulated luminescence with less afterglow in Pr3+/Gd3+ co-doped LiTaO3 phosphors
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Computational and Experimental Study on Undoped and Er-Doped Lithium Tantalate Nanofluorescent Probes
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Predicting Band Gaps with Hybrid Density Functionals
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Comparison of Aqueous and Non-aqueous Soft-Chemical Syntheses of Lithium Niobate and Lithium Tantalate Powders
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Experimental Electron Density in a Transition Metal Dimer: Metal−Metal and Metal−Ligand Bonds
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The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide
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Water Splitting into H 2 and O 2 on Alkali Tantalate Photocatalysts ATaO 3 (A = Li, Na, and K)
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Electronic Band Structures of ATaO3(A = Li, Na, and K) from First-Principles Many-Body Perturbation Theory
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On the Physical Nature of Halogen Bonds: A QTAIM Study
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Basis Set and Method Dependence in Atoms in Molecules Calculations
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Thermodynamic stability of lead-free alkali niobate and tantalate perovskites
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From weak to strong interactions: A comprehensive analysis of the topological and energetic properties of the electron density distribution involving X–H⋯F–Y systems
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Hybrid functionals based on a screened Coulomb potential
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Influence of the exchange screening parameter on the performance of screened hybrid functionals
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A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu
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The characterization of atomic interactions
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A simple measure of electron localization in atomic and molecular systems
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Relationship between the structure and optical properties of lithium tantalate at the zero-birefringence point
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Characterization of Optical and Structural of Lanthanum Doped LiTaO3Thin Films
inferredcites →https://doi.org/10.1080/14786435.2017.1340687openalex-snapshot
DFT - based study of electronic structures and mechanical properties of LiTaO3: ferroelectric and paraelectric phases
inferredcites →https://doi.org/10.1088/0034-4885/61/3/002openalex-snapshot
The GW method
inferredcites →https://doi.org/10.1088/0953-8984/21/8/084204openalex-snapshot
A grid-based Bader analysis algorithm without lattice bias
inferredcites →https://doi.org/10.1093/hesc/9780198552048.001.0001openalex-snapshot
The Electronic Structure and Chemistry of Solids
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Atoms in Molecules
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Quantum Theory of the Dielectric Constant in Real Solids
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Inhomogeneous Electron Gas
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Self-Consistent Equations Including Exchange and Correlation Effects
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Ab initio molecular dynamics for liquid metals
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Ab initio molecular-dynamics simulation of the liquid-metal–amorphous-semiconductor transition in germanium
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Projector augmented-wave method
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Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
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From ultrasoft pseudopotentials to the projector augmented-wave method
inferredcites →https://doi.org/10.1103/physrevb.91.224302openalex-snapshot
Raman scattering efficiency in LiTaO3 and LiNbO3 crystals
inferredcites →https://doi.org/10.1103/physrevlett.100.116402openalex-snapshot
Generalized Hedin’s Equations for Quantum Many-Body Systems with Spin-Dependent Interactions
inferredcites →https://doi.org/10.1103/physrevlett.77.3865openalex-snapshot
Generalized Gradient Approximation Made Simple
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Efficient optical parametric chirped pulse amplification at 1 kHz using periodically poled stoichiometric LiTaO/sub 3/
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Lithium niobate-tantalate mixed crystals electronic and optical properties calculated from first principles
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Optical parametric generation in orientation-patterned gallium phosphide
inferredcites →https://doi.org/10.1524/zkri.220.5.399.65073openalex-snapshot
Chemical bonding in crystals: new directions
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Low temperature synthesis of ultrafine LiTaO3 powders
inferredcites →https://doi.org/10.24042/ijecs.v1i2.7906openalex-snapshot
The Effect of Cerium Doping on LiTaO3 Thin Film on Band Gap Energy
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AIM-UC: An application for QTAIM analysis
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