Cover Image

Prediction of Magnetic State of UO2 within Hubbard-corrected Density-Functional Theory: A self-consistent approach

Fuente: arXiv

Saved in:

Bibliographic Details
Main Author:	Payami, Mahmoud
Format:	Preprint
Published:	2023
Subjects:	Materials Science
Online Access:	Acceder al recurso
Tags:	Add Tag No Tags, Be the first to tag this record!

Similar Items

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

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

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

Relativistic effects in the study of structure and electronic properties of UO$_2$ within DFT+U method
by: Payami, Mahmoud, et al.
Published: (2022)

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

Phonon thermal transport in UO$_2$ via self-consistent perturbation theory
by: Zhou, Shuxiang, et al.
Published: (2023)

Minimum tracking linear response Hubbard and Hund corrected Density Functional Theory in CP2K
by: Chai, Ziwei, et al.
Published: (2024)

A DFT+$U$+$V$ study of pristine and oxygen-deficient HfO$_2$ with self-consistent Hubbard parameters
by: Yang, Yudi, et al.
Published: (2024)

First-principles electron-phonon interactions with self-consistent Hubbard interaction: an application to transparent conductive oxides
by: Yang, Wooil, et al.
Published: (2025)

Effects of self-consistent extended Hubbard interactions and spin-orbit couplings on energy bands of semiconductors and topological insulators
by: Yang, Wooil, et al.
Published: (2024)

Reliable Density Functional Theory Predictions of Bandgaps for Materials
by: Lu, Chenxi, et al.
Published: (2025)

Beyond-quasiparticle transport with vertex correction: self-consistent ladder formalism for electron-phonon interactions
by: Lihm, Jae-Mo, et al.
Published: (2025)

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

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

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

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

On the self-consistency of DFT-1/2
by: Cui, Hanli, et al.
Published: (2022)

Electronic structure and exchange interactions in altermagnetic MnGeP$_2$ in the quasiparticle-self-consistent $GW$ approach
by: Turan, Ilteris K., et al.
Published: (2025)

Computational Study of Magnetic Behaviour in Ni-Adsorbed Nb2C-OF MXene using Density Functional Theory
by: Khan, Zarah, et al.
Published: (2025)

Self-consistent dynamical Hubbard functional for correlated solids
by: Chiarotti, Tommaso, et al.
Published: (2025)

Density-Functional Green Function Theory: Dynamical exchange-correlation field in lieu of self-energy
by: Aryasetiawan, F.
Published: (2025)

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

A Snapshot of Time-Dependent Density-Functional Theory
by: Ullrich, Carsten A.
Published: (2025)

Variational Density Functional Perturbation Theory for Metals
by: Gonze, Xavier, et al.
Published: (2024)

GPU Acceleration of Numerical Atomic Orbitals-Based Density Functional Theory Algorithms within the ABACUS package
by: Zhang, Haochong, et al.
Published: (2024)

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

Optimizing Density Functional Theory for Strain-Dependent Magnetic Properties of Monolayer MnBi$_2$Te$_4$ with Diffusion Monte Carlo
by: Ahn, Jeonghwan, et al.
Published: (2026)

Understanding Trap States in InP and GaP Quantum Dots Through Density Functional Theory
by: Alexander, Ezra, et al.
Published: (2024)

Density-Functional Theory and Triply-Periodic Minimal Surfaces
by: Yin, Mengdi, et al.
Published: (2025)

Nonperturbative self-consistent electron-phonon spectral functions and transport
by: Lihm, Jae-Mo, et al.
Published: (2024)

Real-space Hubbard-corrected density functional theory
by: Bhowmik, Sayan, et al.
Published: (2025)

Simulation of Radiation Damage on [M(COD)Cl]$_2$ using Density Functional Theory
by: Fernando, Nathalie K., et al.
Published: (2025)

Orbital Transformers for Predicting Wavefunctions in Time-Dependent Density Functional Theory
by: Zhang, Xuan, et al.
Published: (2026)

Density-Functional Perturbation Theory with Numeric Atom-Centered Orbitals
by: Box, Connor L., et al.
Published: (2025)

Ensemble Density-Functional Perturbation Theory: Spatial Dispersion in Metals
by: Zabalo, Asier, et al.
Published: (2024)

Predicting the Inorganic Exciton Peak Position in 2D Hybrid Organic-Inorganic Perovskites from Hybrid Density Functional Theory
by: Janke, Svenja
Published: (2024)

Prediction of NMR Parameters and geometry in 133Cs-containing compounds using Density Functional Theory
by: Manukovsky, Nurit, et al.
Published: (2024)

Functional and Density-Driven Errors in Density Functional Theory: Quantum Monte Carlo Benchmarks for Solids
by: Aouina, Ayoub, et al.
Published: (2026)

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

Revisiting Phase Transitions of Yttrium: Insights from Density Functional Theory
by: Patel, Paras, et al.
Published: (2025)