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RESEARCH PAPER · Journal of Materials Science · 2019

Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskites

Roberts I. Eglitis, Jānis Kleperis, Juris Purans, Anatoli I. Popov, Ran Jia

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Ab initio calculations of CaZrO3 (011) surfaces: systematic trends in polar (011) surface calculations of ABO3 perovskitesOriginalSystematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations16First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface1Enhancement of breakdown electric field and dielectric properties of CaCu3Ti4O12 ceramics by Sr doping49Ab initio calculations of ABO3 perovskite (001), (011) and (111) nano-surfaces, interfaces and defects16Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces51Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces51Ab initio Calculations of Bulk and (001) Surface F-centers in ABO3 Perovskites0Study on the bonding properties of ZrB2 (0001)/ZrC (111) interface via first-principles calculations13Magnetism and optical properties of LiNbO3 doped with (Fe,Ni,Ga): First-principles calculations6Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure50Comparative Hybrid Hartree-Fock-DFT Calculations of ReO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces4Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies12Features of the electrochemical reaction of hydrogen oxidation on the composite SrFeO 3 ‐based anode for a protonic ceramic fuel cell11Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces46Domain morphology and electro-optic effect in Si-integrated epitaxial BaTiO3 films23Ab initio computations of BaZrO3, CaTiO3, SrTiO3 perovskite as well as WO3 and ReO3 (001) surfaces4Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures18A Fourier-transformed feature engineering design for predicting ternary perovskite properties by coupling a two-dimensional convolutional neural network with a support vector machine (Conv2D-SVM)7Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures28Rare Earth Tungstate: One Competitive Proton Conducting Material Used for Hydrogen Separation: A Review9Chemically bonded zirconium oxide into CaO-based high-temperature coal-fired flue gas As2O3 absorbents for enhanced anti-sintering properties: Experimental and DFT study9CN− and NH2− co-decorated graphdiynes: A theoretical investigation5ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions2Review of Systematic Tendencies in (001), (011) and (111) Surfaces Using B3PW as Well as B3LYP Computations of BaTiO3, CaTiO3, PbTiO3, SrTiO3, BaZrO3, CaZrO3, PbZrO3 and SrZrO3 Perovskites103Enlightening the effect of hydrostatic pressure variation on physical properties of thermodynamically stable pyrochlore oxide La2Hf2O7 for photovoltaic advancement and low-cost energy applications: A first principles calculations11Systematic investigation of a metallic quadrilateral nanoribbon graphene allotrope for application in nanoelectronics10Mechanical and electronic properties of a novel cubic silicon allotrope with direct band gap: First-principles calculation3Hybrid density functional studies of intrinsic defects in Zn2SbN3 for potential solar cell application1I212121 carbon: An orthorhombic carbon allotrope with superhard properties2Comparative B3PW and B3LYP Calculations of ABO3 (A = Ba, Sr, Pb, Ca; B = Sn, Ti, Zr) Neutral (001) and Polar (111) Surfaces33Mechanism of NO electrocatalytic reduction over the MoS2-based single atom catalyst: A DFT investigation16Designing 24 novel carbon allotropes in Pmmm space group: First-principles calculation2Structural stability, optoelectronic properties and solar cell efficiency of the perovskites M2AgInBr6(M=K and Rb)2Band degeneracy in W-doped BaTiO3: An insight from theoretical approach with experiment6Designing of Blue‐P/HfZrCO 2 vdW Heterostructure for Sunlight‐Driven Water Splitting Photocatalyst0Analytical characterization of biaxial stress effect on electromechanical and hysteresis properties of uniaxial ferroelectrics0Exploring the role of anion (S) doping in CaZrO3: A first-principles approach to its physical properties17Band gap narrowing and visible-light absorption in chalcogen-doped NaTaO 3 for photovoltaic applications10First-principles study of the electronic and optical properties of square-ring graphyne nanoribbons0Band-structure engineered bifunctional photocatalysis: Synergistic hydrogen evolution and sulfur-contaminant degradation in industrial wastewater remediation3A comparative DFT study of the electronic properties of two-dimensional Arsenene, Antimonene and Bismuthene monolayers using PBE and GLLB-SC3A first-principles study of the MoSeS/Hf2CO2 heterojunction for enhanced photocatalytic water splitting5Quantum mechanical investigation of structural, optical, electronic and mechanical properties of CaX 3 H 8 (X = Cr, Mn, Fe) hydrides toward efficient hydrogen storage applications0Microscopic mechanism of polarization-dependent magnetic anisotropy in ferroelectric monolayer InCrTe 35B3LYP and B3PW Simulations of ABO3 Perovskite (001) Surfaces, Interfaces, and Oxygen Vacancies Therein16

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  1. Systematic trends in YAlO3, SrTiO3, BaTiO3, BaZrO3 (001) and (111) surface ab initio calculations

    International Journal of Modern Physics B · 2019-12-30

    Roberts I. Eglitis, Juris Purans, Anatoli I. Popov, Ran Jia

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  2. First principles modelling of the N-doped Co0.5-terminated (0 0 1) Co3O4 surface

    Nuclear Instruments and Methods in Physics Research Section B Beam Interactions with Materials and Atoms · 2020-01-01

    G. A. Kaptagay, Talgat M. Inerbaev, Abdirash T. Akilbekov, N. O. Koilyk, Aisulu U. Abuova, N.A. Sandibaeva

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  3. Enhancement of breakdown electric field and dielectric properties of CaCu3Ti4O12 ceramics by Sr doping

    Materials Chemistry and Physics · 2020-01-26

    Lingyan Lin, Yuqian Liu, Jianhua Zhang, Zhuoxiao Li, Zhipeng Lei, Yuanyuan Li, Muqin Tian

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  4. Ab initio calculations of ABO3 perovskite (001), (011) and (111) nano-surfaces, interfaces and defects

    Modern Physics Letters B · 2020-07-06

    Roberts I. Eglitis, S. P. Kruchinin

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  5. Comparative Ab Initio Calculations of ReO3, SrZrO3, BaZrO3, PbZrO3 and CaZrO3 (001) Surfaces

    Crystals · 2020-08-24

    Roberts I. Eglitis, Juris Purans, Jevgēņijs Gabrusenoks, Anatoli I. Popov, Ran Jia

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  6. Comparative Hybrid Hartree-Fock-DFT Calculations of WO2-Terminated Cubic WO3 as Well as SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

    Crystals · 2021-04-20

    Roberts I. Eglitis, Juris Purans, Ran Jia

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  7. Ab initio Calculations of Bulk and (001) Surface F-centers in ABO3 Perovskites

    IEEE International Conference on Electronics and Information Technologies (ELIT) · 2021-05-19

    Roberts I. Eglitis, Anatoli I. Popov

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  8. Study on the bonding properties of ZrB2 (0001)/ZrC (111) interface via first-principles calculations

    Materials Chemistry and Physics · 2021-05-24

    Zhanlong Yu, Weibing Guo, Shuo Yang, Haitao Xue, Xiaoming Zhang

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  9. Magnetism and optical properties of LiNbO3 doped with (Fe,Ni,Ga): First-principles calculations

    Journal of Applied Physics · 2021-08-05

    Long Lin, Chencheng Hu, Jingtao Huang, Longbin Yan, Mingjun Zhang, Ruixin Chen, Hualong Tao, Zhanying Zhang

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  10. Tendencies in ABO3 Perovskite and SrF2, BaF2 and CaF2 Bulk and Surface F-Center Ab Initio Computations at High Symmetry Cubic Structure

    Symmetry · 2021-10-12

    Roberts I. Eglitis, Juris Purans, Anatoli I. Popov, Ran Jia

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  11. Comparative Hybrid Hartree-Fock-DFT Calculations of ReO3, SrTiO3, BaTiO3, PbTiO3 and CaTiO3 (001) Surfaces

    Integrated ferroelectrics · 2021-10-13

    Roberts I. Eglitis, Juris Purans, Ran Jia

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  12. Comparative ab initio calculations of SrTiO3, BaTiO3, PbTiO3, and SrZrO3 (001) and (111) surfaces as well as oxygen vacancies

    Low Temperature Physics · 2022-01-01

    Roberts I. Eglitis, Eugene A. Kotomin, Anatoli I. Popov, S. P. Kruchinin, Ran Jia

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  13. Features of the electrochemical reaction of hydrogen oxidation on the composite SrFeO 3 ‐based anode for a protonic ceramic fuel cell

    International Journal of Energy Research · 2022-04-29

    Denis A. Osinkin, Ekaterina P. Antonova, Natalia M. Porotnikova, Н. М. Богданович

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  14. Ab Initio Computations of O and AO as well as ReO2, WO2 and BO2-Terminated ReO3, WO3, BaTiO3, SrTiO3 and BaZrO3 (001) Surfaces

    Symmetry · 2022-05-20

    Roberts I. Eglitis, Juris Purans, Anatoli I. Popov, Dmitry V. Bocharov, Anastasiia Chekhovska, Ran Jia

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  15. Domain morphology and electro-optic effect in Si-integrated epitaxial BaTiO3 films

    Physical Review Materials · 2022-09-20

    Wente Li, Chad M. Landis, Alexander A. Demkov

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  16. Ab initio computations of BaZrO3, CaTiO3, SrTiO3 perovskite as well as WO3 and ReO3 (001) surfaces

    Low Temperature Physics · 2022-10-01

    Roberts I. Eglitis, Anatoli I. Popov, Juris Purans, Dmitry V. Bocharov, Yuri A. Mastrikov, Ran Jia, S. P. Kruchinin

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  17. Systematic Trends in Hybrid-DFT Computations of BaTiO3/SrTiO3, PbTiO3/SrTiO3 and PbZrO3/SrZrO3 (001) Hetero Structures

    Condensed Matter · 2022-11-29

    Roberts I. Eglitis, Sergei Piskunov, Anatoli I. Popov, Juris Purans, Dmitry V. Bocharov, Ran Jia

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  18. A Fourier-transformed feature engineering design for predicting ternary perovskite properties by coupling a two-dimensional convolutional neural network with a support vector machine (Conv2D-SVM)

    Materials Research Express · 2023-01-27

    Ericsson Tetteh Chenebuah, Michel Nganbe, Alain Tchagang

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  19. Review of First Principles Simulations of STO/BTO, STO/PTO, and SZO/PZO (001) Heterostructures

    Crystals · 2023-05-10

    Roberts I. Eglitis, Dmitry V. Bocharov, Sergei Piskunov, Ran Jia

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  20. Rare Earth Tungstate: One Competitive Proton Conducting Material Used for Hydrogen Separation: A Review

    Separations · 2023-05-19

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  21. Chemically bonded zirconium oxide into CaO-based high-temperature coal-fired flue gas As2O3 absorbents for enhanced anti-sintering properties: Experimental and DFT study

    Fuel · 2023-09-22

    Sijia Huang, Jiang Wu, Chen Gong, Haoyu Jiang, Yongfeng Qi, Guangqian Luo, Hong Mei Yao, Xin Ma, Xinnian Gou, Chao Zhao

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  22. CN− and NH2− co-decorated graphdiynes: A theoretical investigation

    Diamond and Related Materials · 2023-09-24

    Guangtao Yu, Ran Jia, Wei Chen

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  23. ABO3 perovskite as well as BaF2, SrF2 and CaF2 bulk and surface F-center first principles predictions

    Modern Physics Letters B · 2023-11-28

    Roberts I. Eglitis, Juris Purans, Anatoli I. Popov, Sergei Piskunov, Ran Jia, S. P. Kruchinin

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  24. Review of Systematic Tendencies in (001), (011) and (111) Surfaces Using B3PW as Well as B3LYP Computations of BaTiO3, CaTiO3, PbTiO3, SrTiO3, BaZrO3, CaZrO3, PbZrO3 and SrZrO3 Perovskites

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  25. Enlightening the effect of hydrostatic pressure variation on physical properties of thermodynamically stable pyrochlore oxide La2Hf2O7 for photovoltaic advancement and low-cost energy applications: A first principles calculations

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  27. Mechanical and electronic properties of a novel cubic silicon allotrope with direct band gap: First-principles calculation

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  28. Hybrid density functional studies of intrinsic defects in Zn2SbN3 for potential solar cell application

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  29. I212121 carbon: An orthorhombic carbon allotrope with superhard properties

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  30. Comparative B3PW and B3LYP Calculations of ABO3 (A = Ba, Sr, Pb, Ca; B = Sn, Ti, Zr) Neutral (001) and Polar (111) Surfaces

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  31. Mechanism of NO electrocatalytic reduction over the MoS2-based single atom catalyst: A DFT investigation

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  32. Designing 24 novel carbon allotropes in Pmmm space group: First-principles calculation

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  33. Structural stability, optoelectronic properties and solar cell efficiency of the perovskites M2AgInBr6(M=K and Rb)

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  43. Quantum mechanical investigation of structural, optical, electronic and mechanical properties of CaX 3 H 8 (X = Cr, Mn, Fe) hydrides toward efficient hydrogen storage applications

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  45. B3LYP and B3PW Simulations of ABO3 Perovskite (001) Surfaces, Interfaces, and Oxygen Vacancies Therein

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