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RESEARCH PAPER · Journal of Alloys and Compounds · 2019

Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phases

Fazle Subhan, Sikander Azam, Gulzar Khan, Muhammad Irfan, Shabbir Muhammad, Abdullah Godran Al-Sehemi, Saleh Hasan Naqib, R. Khenata, SaleemAyaz Khan, Ivan V. Kityk, Bin Amin

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Elastic and optoelectronic properties of CaTa2O6 compounds: Cubic and orthorhombic phasesOriginalCentric-to-acentric structure transformation induced by a stereochemically active lone pair: a new insight for design of IR nonlinear optical materials90Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study40Insight into the Optoelectronic and Thermoelectric Properties of Mn Doped ZnTe from First Principles Calculation9First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6 (X=Cr,V) compounds13First-Principles Prediction of Structures and Properties in Crystals0High pressure phase transitions and physical properties of Li2MgH4; implications for hydrogen storage80Modification of the Cationic Composition of LiNbO3 and LiTaO3 Nanopowders in Calcium-Containing Chloride Melts1High-temperature heat capacity and thermal expansion of the MnTa2O612Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties168Exploring the potential use of Ca[LiAl3N4]:Eu2+ as phosphor-LED material: Ab-initio calculations8Optoelectronic properties of Nd3+ doped CaTa2O6: Insights from the GGA + U calculations6Pressure dependent elastic, electronic, superconducting, and optical properties of ternary barium phosphides (Ba M 2 P 2 ; M = Ni, Rh): DFT based insights46Novel metal oxides with promising high-temperature thermoelectric performance30The Electronic, Structural, and Optical Properties of CaNb 2 O 6 Compound: Theoretical Study21Large scale dataset of real space electronic charge density of cubic inorganic materials from density functional theory (DFT) calculations14Possible applications of Mo2C in the orthorhombic and hexagonal phases explored via ab-initio investigations of elastic, bonding, optoelectronic and thermophysical properties90First-principles insights into the mechanical, optoelectronic, thermophysical, and lattice dynamical properties of binary topological semimetal BaGa250Investigation of structural, optoelectronic and thermoelectric properties of GaCuX2 (X = S, Se and Te) chalcopyrites semiconductors using the accurate mBJ approach15Comprehensive theoretical investigation of electronic, structural, optical, elastic, and thermodynamic properties of orthorhombic SrTa2O6 compound4Structural transition of LiBeH3 under high pressure0Pressure-dependent semiconductor–metal transition and elastic, electronic, optical, and thermophysical properties of orthorhombic SnS binary chalcogenide22The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application13Pressure‐Induced Semiconductor‐to‐Metallic Transition of Monoclinic KCa 2 Nb 3 O 10 Layered Perovskite: A Theoretical DFT Insight13The study of structural, electronic, and optical properties of Ti- substituted CaZr1-xTix S3 (x=0.00, 0.25, 0.50, 0.75, and 1.00) for optoelectronic applications: Using GGA and GGA+U10First-principles calculations to investigate small band gap Ca2ZrHfS6 double chalcogenide perovskites for optoelectronic application19Structural, elastic, electronic, optical and thermoelectric properties of metal based ternary chalcopyrite semiconductor for photovoltaic application: First-principles studies10Are tourism and energy consumption linked? Evidence from tourism dependent countries3Effects of applied different potentials on electronic and Half-Metallic characteristics and investigated Pressure-Dependent elastic and thermodynamic properties of VRu2Br4 spinel6Infrared transparent CaO–Ta2O5–Al2O3 glass-ceramics with high microhardness: Crystallization behavior and microstructure development19Theoretical investigations of optoelectronic properties, photocatalytic performance as a water splitting photocatalyst and band gap engineering with transition metals (TM = Fe and Co) of K 3 VO 4 , Na 3 VO 4 and Zn 3 V 2 O 8 : a first-principles study8The investigation of structural, electronic, thermal, and elastic properties of X2ZnH4 (X = K, Rb and Cs) for hydrogen storage applications: DFT study22Investigation of structural, electronic, elastic, vibrational, thermodynamic, and optical properties of Mg2NiH4 and Mg2RuH4 compounds used in hydrogen storage86Structural, mechanical, electronic and thermodynamic properties of VH2 for hydrogen storage purposes17Periodic DFT study of structural transformations of cocrystal CL-20/MMI under high pressure1Insights into the DFT ‐computed electronic and optical properties of binary and doped: Selenide for optoelectronic applications4Exploring electronic, structural, optical, and elastic properties of MgX2O6 (x = Ta, Nb) compounds for photovoltaic and optoelectronic applications: first study effort4Tailoring electronic and optical properties of Lutetium pyrosilicate (Lu2Si2O7) through Nd and Tb doping: Insights from DFT+U calculations7Mechanical and optical properties of MgTa2O6 compounds: First principles study0A Comprehensive First Principle Investigation of Ti-Doped Ca(Hf1–xTix)S3 Alloys: Implications on Electronic Structure and Stability with Hubbard Correction5Ni2+ concentration-dependent and temperature-dependent NIR photoluminescence properties in novel transparent glass-ceramics containing cubic CaTa2O6: Ni2+ nanocrystals10Computational investigation on structural, elastic, and optoelectronic properties of low-cost perovskites CaSiX3 (X=S, Se, and Te): photovoltaic application7Breakthrough in sustainable photovoltaics:Achieving 30.86 % efficiency with innovative lead-free bilayer perovskite solar cells using SCAPS-1D and DFT framework40A computational exploration of structural, electronic, and optical properties of Hf- substituted CaZr1-x HfxS3 (x = 0.25, 0.50, and 0.75) for photovoltaic applications7A First‐Principles Investigation of the Optoelectronic, Mechanical, and Thermoelectric Properties of the Narrow Band‐Gap Double Perovskite Ca 2 HfTiS 6 Compound0Study of vibrational properties of thermoelectric Columbite MnV2O63Predictive analysis of Cu and Ni substitution effects on the structural, optoelectronic and thermoelectric behavior of CdS: A first-principles approach5Computational analysis of chalcogenide perovskites CaXS3 (X = Sn, Zr, and Hf) for photovoltaics applications3Lattice Vibrational Analysis of Columbite-Type NiV2O60Pressure dependent topological, superconducting, optoelectronic and thermophysical properties of Ta2Se chalcogenide: Theoretical insights0Raman and Infrared Vibrational Phonon Analysis of Columbite-type Vanadate MgV2O60

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  2. Structural, elastic, electronic, andoptical properties of layered TiNX (X = F, Cl, Br, I) compounds: a density functional theory study

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  3. Insight into the Optoelectronic and Thermoelectric Properties of Mn Doped ZnTe from First Principles Calculation

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  4. First-principles calculations to investigate structural, electronic, half-metallic and thermodynamic properties of hexagonal UX2O6 (X=Cr,V) compounds

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  5. First-Principles Prediction of Structures and Properties in Crystals

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  6. High pressure phase transitions and physical properties of Li2MgH4; implications for hydrogen storage

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    Selgin Al, Cihan Kürkçü, Çağatay Yamçıçıer

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  7. Modification of the Cationic Composition of LiNbO3 and LiTaO3 Nanopowders in Calcium-Containing Chloride Melts

    Russian Metallurgy (Metally) · 2020-02-01

    Vladimir A. Khokhlov, Nikolay A. Viugin, Vasiliy N. Dokutovich, Irina D. Zakirýanova, Boris Dmitrievich Antonov

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  8. High-temperature heat capacity and thermal expansion of the MnTa2O6

    Journal of Alloys and Compounds · 2020-04-15

    R. I. Gulyaeva, С. А. Петрова, Vladimir M. Chumarev, Е. Н. Селиванов

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  9. Lithium metal hydrides (Li2CaH4 and Li2SrH4) for hydrogen storage; mechanical, electronic and optical properties

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  10. Exploring the potential use of Ca[LiAl3N4]:Eu2+ as phosphor-LED material: Ab-initio calculations

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  11. Optoelectronic properties of Nd3+ doped CaTa2O6: Insights from the GGA + U calculations

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  12. Pressure dependent elastic, electronic, superconducting, and optical properties of ternary barium phosphides (Ba M 2 P 2 ; M = Ni, Rh): DFT based insights

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  13. Novel metal oxides with promising high-temperature thermoelectric performance

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    Liyu Peng, Naihua Miao, Guanjie Wang, Jian Xin Zhou, Stephen R. Elliott, Zhimei Sun

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  14. The Electronic, Structural, and Optical Properties of CaNb 2 O 6 Compound: Theoretical Study

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  15. Large scale dataset of real space electronic charge density of cubic inorganic materials from density functional theory (DFT) calculations

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    Fancy Qian Wang, Kamal Kumar Choudhary, Yu Liu, Jianjun Hu, Ming Hu

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  16. Possible applications of Mo2C in the orthorhombic and hexagonal phases explored via ab-initio investigations of elastic, bonding, optoelectronic and thermophysical properties

    Results in Physics · 2022-04-11

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  17. First-principles insights into the mechanical, optoelectronic, thermophysical, and lattice dynamical properties of binary topological semimetal BaGa2

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  18. Investigation of structural, optoelectronic and thermoelectric properties of GaCuX2 (X = S, Se and Te) chalcopyrites semiconductors using the accurate mBJ approach

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  19. Comprehensive theoretical investigation of electronic, structural, optical, elastic, and thermodynamic properties of orthorhombic SrTa2O6 compound

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  20. Structural transition of LiBeH3 under high pressure

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  21. Pressure-dependent semiconductor–metal transition and elastic, electronic, optical, and thermophysical properties of orthorhombic SnS binary chalcogenide

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  22. The First-Principles Investigation of Structural Stability, Mechanical, Vibrational, Thermodynamic, and Optical Properties of CaHfS3 for Optoelectronic Application

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  23. Pressure‐Induced Semiconductor‐to‐Metallic Transition of Monoclinic KCa 2 Nb 3 O 10 Layered Perovskite: A Theoretical DFT Insight

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  24. The study of structural, electronic, and optical properties of Ti- substituted CaZr1-xTix S3 (x=0.00, 0.25, 0.50, 0.75, and 1.00) for optoelectronic applications: Using GGA and GGA+U

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  25. First-principles calculations to investigate small band gap Ca2ZrHfS6 double chalcogenide perovskites for optoelectronic application

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  26. Structural, elastic, electronic, optical and thermoelectric properties of metal based ternary chalcopyrite semiconductor for photovoltaic application: First-principles studies

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  40. Ni2+ concentration-dependent and temperature-dependent NIR photoluminescence properties in novel transparent glass-ceramics containing cubic CaTa2O6: Ni2+ nanocrystals

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  45. Study of vibrational properties of thermoelectric Columbite MnV2O6

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