Buchumschlag

Relativistic effects in the study of structure and electronic properties of UO$_2$ within DFT+U method

Fuente: arXiv

Gespeichert in:

Bibliographische Detailangaben
Hauptverfasser:	Payami, Mahmoud, Sheykhi, Samira
Format:	Preprint
Veröffentlicht:	2022
Schlagworte:	Materials Science
Online-Zugang:	Acceder al recurso
Tags:	Tag hinzufügen Keine Tags, Fügen Sie den ersten Tag hinzu!

Ähnliche Einträge

"Adiabatic" Elastic Constants in Hubbard-Corrected Density-Functional Theory DFT+U: case UO$_2$
von: Payami, Mahmoud, et al.
Veröffentlicht: (2025)

Calculation of Elastic Constants of UO$_2$ using the Hubbard-Corrected Density-Functional Theory DFT+U
von: Payami, Mahmoud, et al.
Veröffentlicht: (2025)

Comparison of SMC and OMC results in determining the ground-state and meta-stable states solutions for UO$_2$ in DFT+U method
von: Payami, Mahmoud
Veröffentlicht: (2023)

Spin-Symmetry Broken Ground-State of UO$_2$ in DFT+U Approach: The SMC Method
von: Payami, Mahmoud
Veröffentlicht: (2021)

Prediction of Magnetic State of UO2 within Hubbard-corrected Density-Functional Theory: A self-consistent approach
von: Payami, Mahmoud
Veröffentlicht: (2023)

Xenon-metal pair formation in UO2 investigated using DFT+U
von: Malakkal, Linu, et al.
Veröffentlicht: (2024)

Implementation and application of a DFT$+U$$+V$ approach within the all-electron FLAPW method
von: Beida, Wejdan, et al.
Veröffentlicht: (2025)

The chemisorption thermodynamics of O$_2$ and H$_2$O on AFM UO$_2$ surfaces unraveled by DFT+U-D3 study
von: Huang, Yang, et al.
Veröffentlicht: (2025)

New investigation of the electronic and structural properties of (Mg,Ti)-doped and co-doped ZnO structures: A DFT and DFT+U study
von: Ahmedbowba, Sidi, et al.
Veröffentlicht: (2025)

Study of the structural and electronic properties of the Heusler Co2FeGe alloy by DFT approach
von: Jamraoui, A., et al.
Veröffentlicht: (2025)

DFT study of structural, electronic and optical properties of 2D MgO monolayer under bi-axial mechanical strain
von: Kumar, Kamal, et al.
Veröffentlicht: (2024)

A DFT study of the structural and electronic properties of single and double acceptor dopants in MX2 monolayers
von: Gao, Yuqiang, et al.
Veröffentlicht: (2024)

Geometry, electronic structure, and optical properties of boron cages: A first-principles DFT study
von: Chavan, Kashinath T., et al.
Veröffentlicht: (2025)

Atomic and electronic structure of poly-[Ni(Salen)]: combined study by XPS, UV PES, NEXAFS and DFT methods
von: Korusenko, Petr M., et al.
Veröffentlicht: (2025)

Machine-learning assistant DFT study of half-metallic full-Heusler alloy N2CaNa: structural, electronic, mechanical, and thermodynamics properties
von: Ettah, E. B., et al.
Veröffentlicht: (2026)

Alternative treatment of relativistic effects in linear augmented plane wave (LAPW) method: application to Ac, Th, ThO2 and UO2
von: Nikolaev, A. V., et al.
Veröffentlicht: (2025)

High-fidelity electronic structure and properties of InSb: $G_0W_0$ and Bayesian-optimized hybrid functionals and DFT+$U$ approaches
von: Das, Ritwik, et al.
Veröffentlicht: (2025)

Layer-number and strain effects on the structural and electronic properties of PtSe2 material
von: Amairi, Rania, et al.
Veröffentlicht: (2023)

Influence of temperature, initial grain-boundary bubble density and grain structure on fission gas behaviour in UO$_2$: a 3D hybrid multiscale study
von: Chatterjee, Sourav, et al.
Veröffentlicht: (2025)

Parameterizing empirical interatomic potentials for predicting thermophysical properties via an irreducible derivative approach: the case of ThO$_2$ and UO$_2$
von: Zhou, Shuxiang, et al.
Veröffentlicht: (2022)

Local Structure of Epitaxial Single Crystal UO$_{2+x}$ Thin Films
von: Lewis, Jarrod C., et al.
Veröffentlicht: (2026)

Development of a Model for Irradiation-Assisted Grain Growth for Nanocrystalline UO2
von: Muntaha, Md Ali, et al.
Veröffentlicht: (2025)

A first-principles study of structural, elastic, electronic, and transport properties of Cs2Te
von: Wang, Gaoxue, et al.
Veröffentlicht: (2024)

Engineering the electronic structure of TiO$_2$ by transition metal doping: A First Principles DFT Study
von: Mishra, Vikash, et al.
Veröffentlicht: (2026)

Pressure effects on the electronic structure and magnetic properties of infinite-layer nickelates
von: Sharma, Shekhar, et al.
Veröffentlicht: (2024)

First-principles study of metal-biphenylene interfaces: structural, electronic, and catalytic properties
von: Lebre, Maicon P., et al.
Veröffentlicht: (2025)

High-field ultrasound study of elastic constants and possible magnetic symmetry transformations in UO2
von: Tereshina-Chitrova, E. A., et al.
Veröffentlicht: (2024)

Kitaev interactions of the spin-orbit coupled magnet UO2
von: Paddison, Joseph A. M., et al.
Veröffentlicht: (2025)

Chlorine and zinc co-doping effects on the electronic structure and optical properties of γ-CuI
von: Li, Chao, et al.
Veröffentlicht: (2024)

Density functional theory study of effect of NO annealing on electronic structure and carrier-scattering property of 4H-SiC(0001)/SiO$_2$ interface
von: Funaki, Nahoto, et al.
Veröffentlicht: (2025)

Influence of structural disorder on magnetic properties and electronic structure of YCo$_2$
von: Śniadecki, Z., et al.
Veröffentlicht: (2025)

Carrier mobilities and electron-phonon interactions beyond DFT
von: Poliukhin, Aleksandr, et al.
Veröffentlicht: (2025)

Non-stoichiometric and Subnano-heterogeneous Ln-incorporated UO2: its defect chemistry and thermal oxidation
von: Liu, Juejing, et al.
Veröffentlicht: (2024)

Study of the structural and electronic properties of semimetallic InBi: first-principles calculation of compound with peculiarities of the electronic structure
von: Pozhyvatenko, V. V.
Veröffentlicht: (2024)

Electronic, optical, and transport properties of alkali metal oxides (Cs2O): A DFT study
von: Kumari, Anjali, et al.
Veröffentlicht: (2024)

Electronic structure of CrO$_2$ probed by NMR and DFT
von: Chlan, Vojtěch, et al.
Veröffentlicht: (2023)

First-principles study of structural, electronic and magnetic properties at the \ce{(0001)Cr2O3-(111)Pt} interface
von: Reher, Marlies, et al.
Veröffentlicht: (2024)

DFT based insights into elastic, thermophysical, electronic and optical properties of topological insulators XTe5 (X = Zr, Hf)
von: Mahin, Syed Shovon Mahbub, et al.
Veröffentlicht: (2025)

The occupation dependent DFT-1/2 method
von: Yang, Shengxin, et al.
Veröffentlicht: (2025)

Uniaxial stress effect on the electronic structure of quantum materials
von: Jo, Na Hyun, et al.
Veröffentlicht: (2024)