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D

Denis Gryaznov

University of Latvia

H指数:22

被引数:1,678

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First-Principles Study of Sr2–xLaxFeO4 and Comparison with Sr2FeO4-δ: The Nature of the Positively Charged Defect Determines the Character of the Electronic Structure

基于第一性原理对Sr₂₋ₓLₐFₑO₄的研究及其与Sr₂FₑO₄₋δ的比较：正电荷缺陷的性质决定了电子结构的特征

Journal of Physical Chemistry C

IF3.2

2026-08-060

PRE

A Comparative Study of A2SiF6 (A = Cs, K) Phosphor Host Matrices: Linear Combination of Atomic Orbital Hybrid Density Functional Theory Calculations

A2SiF6 (A = Cs, K)荧光粉基质材料的比较研究：原子轨道线性组合杂化密度泛函理论计算

IF3.2

2025-04-290

OA

Electronic structure, phase formation, and defect distribution in the Ba(Ce,Fe,Acc)O3-δ system

ACTA MATERIALIA

IF9.3

2025-04-011

OAAI

Protons in (Ga,Sc,In,Y)3+-doped BaFeO3 triple conductors - Site energies and migration barriers investigated by density functional theory calculations

(Ga，Sc，in，Y)3掺杂的BaFeO3三重导体中的质子-通过密度泛函理论计算研究的位置能量和迁移势垒

SOLID STATE IONICS

IF3.3

2025-03-010

OA

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

K2SiF6晶体的原子轨道计算的第一性原理线性组合: 结构，电子，弹性，振动和介电性质

IF3.2

2024-10-021

OAAI

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

IF4.6

2024-06-063

OAAI

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

SCIENTIFIC REPORTS

IF3.9

2023-09-303

OAAI

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

IF3.2

2023-06-130

OAAI

Proton migration barriers in BaFeO3-δ - insights from DFT calculations

BaFeO3-δ 中的质子迁移障碍-来自DFT计算的见解

JOURNAL OF MATERIALS CHEMISTRY A

IF9.5

2023-01-019

OA

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

NASICON结构的Na3-x V2-xTix(PO4)3 (0.0 < x < 1.0) 作为水性钠离子电池正极的电化学性能

ELECTROCHIMICA ACTA

IF5.6

2022-08-016

PRE

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

IF3.2

2022-04-063

OAAI

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

SOLID STATE IONICS

IF3.3

2022-02-011

PRE

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)

基于Mn的Na超离子导体 (NaSICon) 系统中相形成的特殊性: Na1 2xMnxTi2-x(PO4)3 (0.0 ≤ x ≤ 1.5) 的情况

CHEMISTRY OF MATERIALS

IF7

2021-10-2111

OAAI

The local atomic structure and thermoelectric properties of Ir-doped ZnO: hybrid DFT calculations and XAS experiments†

JOURNAL OF MATERIALS CHEMISTRY C

IF5.1

2021-01-018

OAAI

Small radius electron and hole polarons in PbX2 (X = F, Cl, Br) crystals: a computational study

JOURNAL OF MATERIALS CHEMISTRY C

IF5.1

2021-01-019

PRE

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

JOURNAL OF CHEMICAL PHYSICS

IF3.1

2020-10-016

PREAI

Atomic, electronic and magnetic structure of an oxygen interstitial in neutron-irradiated Al2O3 single crystals

SCIENTIFIC REPORTS

IF3.9

2020-09-2820

OAAI

Interdependence of Oxygenation and Hydration in Mixed-Conducting (Ba,Sr)FeO3-δ Perovskites Studied by Density Functional Theory

JOURNAL OF PHYSICAL CHEMISTRY C

IF3.2

2020-05-1337

OAAI

Hybrid density functional theoretical study of NASICON-type NaxTi2(PO4)3 (x=1-4)

PHYSICAL CHEMISTRY CHEMICAL PHYSICS

IF2.9

2020-01-015

PREAI

First principles calculations on CeO2 doped with Tb3+ ions

OPTICAL MATERIALS

IF4.2

2019-04-013

OAAI