Related papers: An ab initio study of intrinsic defects in zircono…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory (DFT-D) to design…
A detailed exploration of the $f$-atomic orbital occupancy space for UO$_2$ is performed using a first principles approach based on density functional theory (DFT), employing a full hybrid functional within a systematic basis set.…
Whereas low-temperature ferroelectrics have a well understood ordered spatial dipole arrangement, the fate of these dipoles in paraelectric phases remains poorly understood. Using density functional theory (DFT), we find that unlike the…
This study investigates radiation damage in three metals in the low temperature and high radiant flux regime using molecular dynamics and a Frenkel pair accumulation method to simulate up to $2.0$ displacements per atom. The metals…
In this work, we have systematically studied structural, electronic and magnetic properties of atomic scale defects in 2D transition metal dichalcogenides MX$_2$, (M = Mo and W; X = S, Se and Te) by density functional theory. Various types…
We present dynamic density functional theory (DDFT) incorporating general inhomogeneous, incompressible, time dependent background flows and inertia, describing externally driven passive colloidal systems out of equilibrium. We start by…
Predicting the compositional phase stability of strongly correlated electron materials is an outstanding challenge in condensed matter physics, requiring precise computations of total energies. In this work, we employ the density functional…
Defects in 2D materials are becoming prominent candidates for quantum emitters and scalable optoelectronic applications. However, several physical properties that characterize their behavior, such as charged defect ionization energies, are…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
Dynamical density functional theory (DDFT) is a powerful variational framework to study the nonequilibrium properties of colloids by only considering a time-dependent one-body number density. Despite the large number of recent successes,…
We construct a new mesoscopic model for granular media using Dynamical Density Functional Theory (DDFT). The model includes both a collision operator to incorporate inelasticity and the Helmholtz free energy functional to account for…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
ZrTe5 is a highly tunable, high-mobility topological material that hosts a rich variety of quantum phenomena, making it a promising platform for next-generation quantum technologies. Despite intensive research efforts, experimental studies…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…
To explore the applicability of orbital-free density functional theory (OF-DFT) in nuclear physics, we perform a systematic benchmark of 36 one-point kinetic energy density functionals, which are originally developed for electron systems in…
We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…
Compounds crystallizing in the structure of NaZr$_2$(PO$_4$)$_3$ (NZP) are considered as promising materials for solid state electrolytes in Li-ion batteries. Using density functional theory (DFT), a systematic computational screening of 18…
Calculations of formation energies and charge transition levels of defects routinely rely on density functional theory (DFT) for describing the electronic structure. Since bulk band gaps of semiconductors and insulators are not well…
The electronic, structural, optical, and thermoelectric properties of the Cs2O cubic structure have been investigated using density functional theory (DFT). The calculations utilize a full relativistic version of the full-potential…