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RESEARCH PAPER · Materials Chemistry and Physics · 2020

A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3

Samah Al‐Qaisi, R. Ahmed, Bakhtiar Ul Haq, P. Raics, S.A. Tahir

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A comprehensive first-principles computational study on the physical properties of lutetium aluminum perovskite LuAlO3OriginalAn investigation of structural, elastic, mechanical, electronic, magnetic and thermoelectric properties of ferromagnetic half metallic EuCrO325First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)121Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation33Optoelectronic and transport properties of Rb/ Cs 2 TeI 6 defective perovskites for green energy applications34Defective perovskites Cs2SeCl6 and Cs2TeCl6 as novel high temperature potential thermoelectric materials102Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations80A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals34Appealing perspectives of structural, electronic, mechanical, and thermoelectric properties of Tl2(Se, Te)Cl6 vacancy-ordered double perovskites77First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies106Thermal Stability of Lutetium Aluminates at High Temperatures and in Different Media0Influence of High Pressure on Ce3+ Luminescence in Lualo3 and Yalo3 Single Crystals and Single Crystalline Layers3First-principles investigation of Rb2Tl(As/Bi)I6 for green technology2716.35 % efficient Cs2GeSnCl6 based heterojunction solar cell with hole-blocking SnO2 layer: DFT and SCAPS-1D simulation50First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology99Influence of high pressure on Ce3+ luminescence in LuAlO3 and YAlO3 single crystals and single crystalline layers8First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO696Tuning of band gap by variation of halide ions in K2CuSbX6 (X = Cl, Br, I) for solar cells and thermoelectric applications61Magnetic, optical, electronic, structural and thermoelectric features of A2MgS4 (A=Sm, Tb): A DFT study31Identification of lead-free double halide perovskites for promising photovoltaic applications: first-principles calculations9Understanding the electronic, structural, optical, photovoltaic and thermoelectric properties of Cs2GeSnBr6 by first-principles and SCAPS-1D simulation7A theoretical investigation of the lead‐free double perovskites halides Rb2XCl6 (X = Se, Ti) for optoelectronic and thermoelectric applications113An extensive investigation of structural, electronic, optical, magnetic, and mechanical properties of YGaO3 for photovoltaic and optoelectronic applications: First-principles approach22Optoelectronic and Thermoelectric Properties of the Perovskites: NaSnX3 (X = Br or I)—A DFT Study51Modification of band gaps by changing anions to optimize the double perovskites K2NaTlX6 (X = Cl, Br, I) for solar cells and transport applications37Study of mechanical, optical, and thermoelectric characteristics of Ba2XMoO6 (X = Zn, Cd) double perovskite for energy harvesting83A comprehensive first-principles study on the physical properties of Sr2ScBiO6 for low-cost energy technologies73Exploring structural, thermodynamic, elastic, electro-optic, and thermoelectric characteristics of double perovskites Rb2XInBr6 (X = Na, K) for photovoltaic applications: A DFT approach182First principle insight on optoelectronic and transport characteristics of lead-free inorganic double perovskites Rb2KTlX6 (X = Cl, Br) for solar cell applications17Optoelectronic and thermoelectric transport phenomena in Sr2LaTaO6 and Sr2LuTaO6 double perovskites68Optical and Transport Properties of Novel X2bagcl6 (Where K, Rb, Cs, and B = Sc, Y) Double Pervoskites5Physical properties of vacancy-ordered double perovskites K 2 TcZ 6 (Z = Cl, Br) for spintronics applications: DFT calculations42Investigating the physical properties of Li2AgGaX6 (X = Cl, Br, I) double perovskites using ab initio calculations11A comprehensive DFT insight on physical features regarding potential applicability of double perovskites K2YCuZ6 (Z = Cl, Br) for energy harvesting applications31Comprehensive study of structural, elastic, electronic, optical, and thermoelectric properties of Rb2NaTlZ6 (Z = Cl, Br, and I) by DFT50First-principles study of Na2AgAsZ6 (Z = F, Cl, Br, I) of structural, elastic, optoelectronic, and transport properties of lead-free halide double perovskites for energy conversion applications14DFT Insight on Future Prospects of Double Perovskites A2YCuZ6 (A = Rb, Cs and Z = Cl, Br) for Energy Conversion Technologies23DFT calculations of new Li-based halides Li2AgAlY6 (Y = Cl, Br, I) for energy conversion applications6First principle investigations of opto-electronic and thermoelectric response of A 2 TlAsX 6 (A = K, Rb; X = Cl, Br) compounds17Optical and transport properties of novel X2BAgCl6 (where X = K, Rb, Cs, and B = Sc, Y) double perovskites30Revealing vibrational, elastic, electro-optic, and thermoelectric aspects of double perovskites Na2ScCuX6 (X=Cl, Br) for energy harvesting applications by implementing DFT approach38Study of promising lithium-based lead-free double perovskites Li2AuBiX6 (X = Cl, Br, and I) for optoelectronic and other renewable energy applications7The impact of halogens on the structural, electronic, and optical properties of vacancy-ordered double perovskites Rb2SeX6 (X=I, Br, Cl)2DFT investigation of thermodynamic, electronic, optical, and mechanical properties of XLiH3 (X= Mg, Ca, Sr, and Ba) hydrides for hydrogen storage and energy harvesting62Theoretical investigation of mechanical, optoelectronic, and transport features of lead-free double perovskites K2TlBiZ6 (Z = Cl/Br/I) for energy harvesting0First-principles investigation of the structural, electronic, and thermodynamic properties of M3AC2 MAX phases under varying temperature and pressure12First principles investigation of double perovskites Li2CuAsZ6 (Z = Cl, Br, I) as a suitable alternatives for energy conversion technologies4Comprehensive first-principles study of structural, electronic, optical, and elastic properties of FrBCl3 (B = Mg & Ba) cubic perovskites1Density functional theory analysis of the structural, electronic, elastic, phonon dispersion and AIMD properties of KMgX 3 (X = O, S, Se)5First principles elaboration of optoelectronic response, thermoelectric performance, and elastic features of stable and eco-friendly double perovskites K2CuAl(Cl/Br/I)6 for energy applications5Investigation of hydrogen storage and energy harvesting potential of double perovskite hydrides A2LiCuH6 (A = Be/Mg/Ca/Sr): A DFT approach115DFT Study of SrHfO3 and SrHf0.88Ce0.11O3 Perovskites: Structural Stability, Electronic and Optical Properties, Elasto-Mechanical Behavior, and Photocatalytic Activity for Methylene Blue Degradation2Density functional theory study of halide double perovskites A₂KTlX₆ (A = Cs, Rb; X = Cl, Br) for photovoltaic applications23First-principles exploration of redox, electronic, thermoelectric, and thermodynamic properties of binary transition metal NaX1/3Mn2/3O2 (X = Ag, W, Zr) for enhanced performance of Na-ion batteries4DFT Simulation of Eco-friendly Halide Double Perovskites A2AuInCl6 (A = K and Rb) for Optoelectronic and Thermoelectric Devices6First Principles Investigation of Optoelectronic and Thermoelectric Functionality of Double Perovskites K2AuAlX6 (X = Cl or Br) for Energy Conversion Applications7Hydrogen storage potential of perovskite hydrides: Ab-initio investigations and prospects for clean hydrogen energy17Pressure-dependent structural, elastic, electronic, thermodynamic, and optical properties of LuGaO3 perovskite: A first-principles study5Predicting hydrogen storage, mechanical, thermodynamic, and electronic characteristics of perovskite hydrides NaBH3 (B=Cu, Zn, Cd): A first-principles study25A first-principles investigation on the structural, optoelectronic, mechanical and thermoelectric properties of double Cs2XAuF6 (X = Al, Ga) perovskites for green energies5Investigation of Elastic and Thermodynamic Properties of XA2B4 (X = Mg, Zn, Cd; A = Sc, Y; B = S, Se) Spinel Compounds2Stability and hydrogen storage performance of Na 2 LiXH 6 (X = Zr, V, Cr) double perovskite hydrides via DFT and AIMD27A DFT and MD analysis to predict hydrogen storage, mechanical, thermodynamic, electronic, and optical characteristics of novel perovskite hydrides XZrH3 (X= Mg, Ca, and Sr)5Titanium-based emerging double perovskite hydrides X2TiH6(X=Na, K, Rb) for hydrogen storage and energy harvesting applications: First principles approach4Exploring structural, electro-optic, elastic, and thermoelectric properties of double perovskites A2ScCuCl6 (A = Li, Na) via DFT study0First-principles exploration of Na2LiXH6 (X = Y, Mn) hydrides: Toward next-generation hydrogen storage materials1First principle study of structural, mechanical, electronic, dynamical and optical properties of CaZrS 3 − x T e x ( x = 0 , 1 , 2 , 3 ) chalcogenide perovskite materials for optoelectronics and photovoltaic applications1Investigate Pressure Dependent Electronic, Optical, and Thermoelectric Properties of MgLu 2 X 4 (X = S, Se) Through FP ‐ APW +lo0First‐principles Study of Ca‐Alloying Effect on the Electronic, Structural, and Optical Response of MgH 2 ‐Based Metal Hydrides0Revealing thermodynamic stability, optoelectronic, and thermoelectric characteristics of heavy metals based halide double perovskites Rb2(As/Bi)AuZ6 (Z = Cl, Br): DFT and AIMD study0Alloying enhanced structural, electronic, elastic and optical properties of CaHf1-xGexS3 (x = 0.00, 0.25, 0.50, 0.75, and 1.00) chalcogenide perovskites for Optoelectronic Applications: First Principle Study0First principle study of anion-doping effect on structural, electronic, elastic, thermodynamic and optical properties of CaHfS3−xTex(x=0,1,2,3) for photovoltaic and optoelectronic applications0

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  2. First-principles investigation of structural, elastic, thermodynamic, electronic and optical properties of lead-free double perovskites halides: Cs2LiYX6 (X = Br, I)

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  3. Pressure induced structural, electronic, optical and thermal properties of CsYbBr3, a theoretical investigation

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  4. Optoelectronic and transport properties of Rb/ Cs 2 TeI 6 defective perovskites for green energy applications

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  5. Defective perovskites Cs2SeCl6 and Cs2TeCl6 as novel high temperature potential thermoelectric materials

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  6. Structural, elastic, thermodynamic, electronic, optical and thermoelectric properties of MgLu2X4 (X= S, Se) spinel compounds from ab-initio calculations

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  7. A DFT Study of Structural, Elastic, Thermodynamic, Magneto-optical, and Electrical Properties of Double-Perovskite Bi2CrMO6 (M = Zn, Ni) Using GGA and TB-mBj Functionals

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  9. First-principles investigations of Ba2NaIO6 double Perovskite semiconductor: Material for low-cost energy technologies

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  10. Thermal Stability of Lutetium Aluminates at High Temperatures and in Different Media

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  11. Influence of High Pressure on Ce3+ Luminescence in Lualo3 and Yalo3 Single Crystals and Single Crystalline Layers

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  12. First-principles investigation of Rb2Tl(As/Bi)I6 for green technology

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  13. 16.35 % efficient Cs2GeSnCl6 based heterojunction solar cell with hole-blocking SnO2 layer: DFT and SCAPS-1D simulation

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  14. First-principles investigations of Na2CuMCl6 (M = Bi, Sb) double perovskite semiconductors: Materials for green technology

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  15. Influence of high pressure on Ce3+ luminescence in LuAlO3 and YAlO3 single crystals and single crystalline layers

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  16. First-principles calculations to investigate electronic, structural, optical, and thermoelectric properties of semiconducting double perovskite Ba2YBiO6

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  17. Tuning of band gap by variation of halide ions in K2CuSbX6 (X = Cl, Br, I) for solar cells and thermoelectric applications

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  43. DFT investigation of thermodynamic, electronic, optical, and mechanical properties of XLiH3 (X= Mg, Ca, Sr, and Ba) hydrides for hydrogen storage and energy harvesting

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  44. Theoretical investigation of mechanical, optoelectronic, and transport features of lead-free double perovskites K2TlBiZ6 (Z = Cl/Br/I) for energy harvesting

    Materials Science and Engineering B · 2024-11-18

    Noura Dawas Alkhaldi

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  45. First-principles investigation of the structural, electronic, and thermodynamic properties of M3AC2 MAX phases under varying temperature and pressure

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    Rawaid Ali, Shakeel Shakeel, Muhammad Shahzad, Weibin Zhang, Hong‐En Wang

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  46. First principles investigation of double perovskites Li2CuAsZ6 (Z = Cl, Br, I) as a suitable alternatives for energy conversion technologies

    Inorganic Chemistry Communications · 2024-11-29

    Hafiz Irfan Ali, Ahmad Ayyaz, Hanof Dawas Alkhaldi, Nadi Mlihan Alresheedi, Qasim Mahmood, Amel Ayari‐Akkari, Saud Alotaibi, Radhakrishnan Anbarasan

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  47. Comprehensive first-principles study of structural, electronic, optical, and elastic properties of FrBCl3 (B = Mg & Ba) cubic perovskites

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    Sahadat Jaman, K.M. Kamruzzaman, Md. Rokonuzzaman Rokon, Faria Farjana, Mohammad Abdur Rashid, Md. Borhanul Asfia

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  48. Density functional theory analysis of the structural, electronic, elastic, phonon dispersion and AIMD properties of KMgX 3 (X = O, S, Se)

    RSC Advances · 2025-01-01

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