Related papers: Large-scale atomistic density functional theory ca…
Atomic engineering in a solid-state material has the potential to functionalize the host with novel phenomena. STM-based lithographic techniques have enabled the placement of individual phosphorus atoms at selective lattice sites of silicon…
Aspects of Density Functional Resonance Theory (DFRT) [Phys. Rev. Lett. \textbf{107}, 163002 (2011)], a recently developed complex-scaled version of ground-state Density Functional Theory (DFT), are studied in detail. The asymptotic…
Highly accurate experimental structure factors of silicon are available in the literature, and these provide the ideal test for any \emph{ab initio} method for the construction of the all-electron charge density. In a recent paper [J. R.…
We investigate the dual roles of a cobalt impurity in the Ba-122 ferropnictide superconductor in the state with coexisting collinear spin density wave (SDW) order as a dopant and as a scattering center, using first principles electronic…
The electronic and optical properties of the paradigmatic F4TCNQ-doped pentacene in the low-doping limit are investigated by a combination of state-of-the-art many-body \emph{ab initio} methods accounting for environmental screening…
In this work the electronic properties of Fe doped CuO thin films are studied by using a standard density functional theory. This approach is based on the abinitio calculations under the Korringa Kohn Rostoker coherent potential…
We study within a first-principle approach the band structure, vibrational modes and electron-phonon coupling in boron, aluminum and phosphorus doped silicon in the diamond phase. Our results provide evidences that the recently discovered…
We demonstrate the existence of different density-density functionals designed to retain selected properties of the many-body ground state in a non-interacting solution starting from the standard density functional theory ground state. We…
The modification of the properties of CeO$_2$ through aliovalent doping are investigated within the \emph{ab-initio} density functional theory framework. Lattice parameters, dopant atomic radii, bulk moduli and thermal expansion…
Density functional theory (DFT) is routinely employed in material science and in quantum chemistry to simulate weakly correlated electronic systems. Recently, deep learning (DL) techniques have been adopted to develop promising functionals…
Atomic-scale fabrication is an outstanding challenge and overarching goal for the nanoscience community. The practical implementation of moving and fixing atoms to a structure is non-trivial considering that one must spatially address the…
In the exact Kohn-Sham density-functional theory (DFT), the total energy versus the number of electrons is a series of linear segments between integer points. However, commonly used approximate density functionals produce total energies…
We suggest to include the density of electron charge explicitly in the electron potential of density functional theory, rather than implicitly via exchange-correlation functionals. The advantages of the approach are conceptual and…
During the last decade, density function theory (DFT) in its static and dynamic time dependent forms, has emerged as a powerful tool to describe the structure and dynamics of doped liquid helium and droplets. In this review, we summarize…
Fluorite structure ferroelectrics, especially hafnium oxide, are widely investigated for their application in non-volatile memories, sensors, actuators, RF devices and energy harvesters. Due to the metastable nature of the ferroelectric…
Doping plays a key role in functionalizing semiconductor devices, yet traditional chemical approaches relying on foreign-atom incorporation suffer from doping-asymmetry, pronounced lattice disorder and constrained spatial resolution. Here,…
We scrutinize the accuracy of the pseudopotential approximation in density-functional theory (DFT) calculations of surfaces by systematically comparing to results obtained within a full-potential setup. As model system we choose the CO…
In the density functional (DF) theory of Kohn and Sham, the kinetic energy of the ground state of a system of noninteracting electrons in a general external field is calculated using a set of orbitals. Orbital free methods attempt to…
By creating a sharp and dense dopant profile of phosphorus atoms buried within a silicon host, a two-dimensional electron gas is formed within the dopant region. Quantum confinement effects induced by reducing the thickness of the dopant…
We present a method which enables solid-state density functional theory calculations to be applied to systems of almost unlimited size. Computations of physical effects up to the micron length scale but which nevertheless depend on the…