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RuO$_2$ has been regarded as a prototypical candidate for metallic altermagnet, offering a potential platform for high-speed and high-efficiency spintronics. However, the magnetic ground state of RuO$_2$ remains a topic of active debate due…
We have evaluated the successes and failures of the Hubbard-corrected density functional theory (DFT+U) approach to study Mg doping of LiCoO$_2$. We computed the effect of the U parameter on the energetic, geometric and electronic…
The surface reconstruction of SrTiO$_3$(110) is studied with scanning tunneling microscopy and density functional theory (DFT) calculations. The reversible phase transition between (4$\times$1) and (5$\times$1) is controlled by adjusting…
Results from first principles density functional theory (DFT) calculations and classical molecular dynamics (CMD) simulations are presented on moire-corrugation of graphene (gr). We find that the moire-corrugated graphene could be…
Uranium dioxide which is used as a fuel in light water nuclear reactors, is continually exposed to radiation damage originated from the collision of high-energy particles. Accumulation of the resulting defects gives rise to the evolution in…
Spin-polarized DFT has been used to perform a comprehensive study of the geometric structures and electronic properties for isolated M4X4 nano-clusters between their two stable isomers - a planar rhombus-like 2D structure and a cubane-like…
The magnetic state of UO$_2$ was determined experimentally to be anti-ferromagnetic. Starting from this experimental fact, researchers have calculated other properties within the Hubbard-corrected density-functional theory, DFT+U. Up to…
Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…
The formalism of electronic density-functional-theory, with Hubbard-U corrections (DFT+U), is employed in a computational study of the energetics of U_{1-x} Ce_x O_2 mixtures. The computational approach makes use of a procedure which…
We have studied the trends in CO adsorption on close-packed metal surfaces: Co, Ni, Cu from the 3d row, Ru, Rh, Pd, Ag from the 4d row and Ir, Pt, Au from the 5d row using density functional theory. In particular, we were concerned with the…
The structural and electronic properties of bulk, monolayer and ultrathin films of V$_2$O$_5$ and MoO$_3$ layered oxides have been studied with first-principles density functional theory calculations including Van der Waals dispersion…
We present a systematic density functional theory (DFT) plus Hubbard $U$ study of structural trends and the stability of different magnetically ordered states across the rare-earth nickelate series, $R$NiO$_3$, with $R$ from Lu to La. In…
The perovskite oxides are known to be susceptible to structural distortions over a long wavelength when compared to their parent cubic structures. From an ab initio simulation perspective, this requires accurate calculations including many…
We implemented a rotationally-invariant Hubbard U extension to density-functional theory in the Car-Parrinello molecular dynamics framework, with the goal of bringing the accuracy of the DFT+U approach to finite-temperature simulations,…
We present a combined density-functional theory and dynamical mean-field theory (DFT+DMFT) study of the full structural phase space of rutile-based vanadium dioxide (VO$_2$), including also the less studied M2 and T phases, using an…
Tungstate-based oxides have attracted significant attention owing to their excellent structural stability, chemical robustness, and versatile optical properties, making them suitable for next-generation optoelectronic and phosphor…
We implemented various DFT+U schemes, including the ACBN0 self-consistent density-functional version of the DFT+U method [Phys. Rev. X 5, 011006 (2015)] within the massively parallel real-space time-dependent density functional theory…
Density functional theory plus $U$ (DFT+$U$) is one of the most efficient first-principles methods to simulate the cold pressure properties of strongly-correlated materials. However, the applicability of DFT+$U$ at ultra-high pressure is…
To apply the Hubbard-corrected density-functional theory for predicting some known materials' properties, the Hubbard parameters are usually so tuned that the calculations give results in agreement with some experimental data and then one…
The phase behavior and kinetic pathways of Li1+xV3O8 are investigated by means of density functional theory (DFT) and a cluster expansion (CE) methodology that approximates the system Hamiltonian in order to identify the lowest energy…