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On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A4V2(PO4)3 (A = Li, Na, K) Phosphates

Materials, 2023-06, Vol.16 (12), p.4361

2023

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Jahn–Teller distortion in Sr2FeO4: group-theoretical analysis and hybrid DFT calculations

Scientific reports, 2023-09, Vol.13 (1), p.16446-16446, Article 16446

2023

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First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

The Journal of chemical physics, 2020-10, Vol.153 (13)

2020

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Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces

Molecules (Basel, Switzerland), 2024-06, Vol.29 (11), p.2707

2024

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First-Principles Linear Combination of Atomic Orbitals Calculations of K2SiF6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties

Materials, 2024-10, Vol.17 (19), p.4865

2024

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A Visual Representation for Accurate Local Basis Set Construction and Optimization: A Case Study of SrTiO3 with Hybrid DFT Functionals

Crystals (Basel), 2024-07, Vol.14 (7), p.671

2024

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Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study

Materials, 2022-04, Vol.15 (7), p.2695

2022

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On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A 4 V 2 (PO 4 ) 3 (A = Li, Na, K) Phosphates

Materials, 2023-06, Vol.16 (12)

2023

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Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling

Crystals (Basel), 2022-09, Vol.12 (9), p.1300

2022

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On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A[sub.4]V[sub.2] Phosphates

Materials, 2023-06, Vol.16 (12)

2023

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Electrochemical Performance of NASICON-structured Na3-x V2-xTix(PO4)3 (0.0 < x < 1.0) as aqueous Na-ion battery positive electrodes

Electrochimica acta, 2022-08, Vol.424, p.140580, Article 140580

2022

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Single oxygen vacancy in BaCoO3: Hybrid DFT calculations and local site symmetry approach

Solid state ionics, 2022-02, Vol.375, p.115835, Article 115835

2022

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Peculiarities of Phase Formation in Mn-Based Na SuperIonic Conductor (NaSICon) Systems: The Case of Na1+2xMnxTi2–x(PO4)3 (0.0 ≤ x ≤ 1.5)

Chemistry of materials, 2021-10, Vol.33 (21), p.8394-8403

2021

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BaCoO 3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.17493-17501

2021

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BaCoO monoclinic structure and chemical bonding analysis: hybrid DFT calculations

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.17493-1751

2021

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Ab initio simulations on charged interstitial oxygen migration in corundum

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2018-11, Vol.435, p.74-78

2018

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First principles calculations on CeO2 doped with Tb3+ ions

Optical materials, 2019-04, Vol.90, p.76-83

2019

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The first-principles treatment of the electron-correlation and spin―orbital effects in uranium mononitride nuclear fuels

Physical chemistry chemical physics : PCCP, 2012-04, Vol.14 (13), p.4482-4490

2012

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Density functional theory calculations on magnetic properties of actinide compounds

Physical chemistry chemical physics : PCCP, 2010-10, Vol.12 (38), p.12273-12278

2010

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BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations

Physical chemistry chemical physics : PCCP, 2021-08, Vol.23 (32), p.17493-17501

2021

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Peculiarities of Phase Formation in Mn-Based Na SuperIonic Conductor (NaSICon) Systems: The Case of Na 1+2 x Mn x Ti 2- x (PO 4 ) 3 (0.0 ≤ x ≤ 1.5)

Chemistry of materials, 2021-11, Vol.33 (21), p.8394-8403

2021

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Interface-induced enhancement of piezoelectricity in the (SrTiO)/(BaTiO) superlattice for energy harvesting applications

Physical chemistry chemical physics : PCCP, 2019-11, Vol.21 (42), p.23541-23551

2019

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Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4

Nuclear instruments & methods in physics research. Section B, Beam interactions with materials and atoms, 2020-02, Vol.464, p.60-64

2020

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Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations

Solid state ionics, 2018-11, Vol.325, p.258-264

2018

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First-Principles Linear Combination of Atomic Orbitals Calculations of K 2 SiF 6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties

Materials, 2024-10, Vol.17 (19)

2024

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On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A4V2(PO4)3 (A = Li, Na, K) Phosphates

Jahn–Teller distortion in Sr2FeO4: group-theoretical analysis and hybrid DFT calculations

First principles calculations of the vibrational properties of single and dimer F-type centers in corundum crystals

Effect of Rh Doping on Optical Absorption and Oxygen Evolution Reaction Activity on BaTiO3 (001) Surfaces

First-Principles Linear Combination of Atomic Orbitals Calculations of K2SiF6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties

A Visual Representation for Accurate Local Basis Set Construction and Optimization: A Case Study of SrTiO3 with Hybrid DFT Functionals

Oxygen Vacancy Formation and Migration within the Antiphase Boundaries in Lanthanum Scandate-Based Oxides: Computational Study

On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A 4 V 2 (PO 4 ) 3 (A = Li, Na, K) Phosphates

Sr Doping and Oxygen Vacancy Formation in La1−xSrxScO3−δ Solid Solutions: Computational Modelling

On the Symmetry, Electronic Properties, and Possible Metallic States in NASICON-Structured A[sub.4]V[sub.2] Phosphates

Electrochemical Performance of NASICON-structured Na3-x V2-xTix(PO4)3 (0.0 < x < 1.0) as aqueous Na-ion battery positive electrodes

Single oxygen vacancy in BaCoO3: Hybrid DFT calculations and local site symmetry approach

Peculiarities of Phase Formation in Mn-Based Na SuperIonic Conductor (NaSICon) Systems: The Case of Na1+2xMnxTi2–x(PO4)3 (0.0 ≤ x ≤ 1.5)

BaCoO 3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations

BaCoO monoclinic structure and chemical bonding analysis: hybrid DFT calculations

Ab initio simulations on charged interstitial oxygen migration in corundum

First principles calculations on CeO2 doped with Tb3+ ions

The first-principles treatment of the electron-correlation and spin―orbital effects in uranium mononitride nuclear fuels

Density functional theory calculations on magnetic properties of actinide compounds

BaCoO3 monoclinic structure and chemical bonding analysis: hybrid DFT calculations

Peculiarities of Phase Formation in Mn-Based Na SuperIonic Conductor (NaSICon) Systems: The Case of Na 1+2 x Mn x Ti 2- x (PO 4 ) 3 (0.0 ≤ x ≤ 1.5)

Interface-induced enhancement of piezoelectricity in the (SrTiO)/(BaTiO) superlattice for energy harvesting applications

Hybrid density functional calculations of hyperfine coupling tensor for hole-type defects in MgAl2O4

Dopant solubility in ceria: alloy thermodynamics combined with the DFT+U calculations

First-Principles Linear Combination of Atomic Orbitals Calculations of K 2 SiF 6 Crystal: Structural, Electronic, Elastic, Vibrational and Dielectric Properties

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