Related papers: Comparison of density functionals for nitrogen imp…

In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential…

For fast and accurate calculations of band gaps of solids, we present an {\it ab initio} method that extends the density functional theory plus on-site Hubbard interaction (DFT+$U$) to include inter-site Hubbard interaction ($V$). This…

Density functional theory (DFT) is one of the primary approaches to get a solution to the many-body Schrodinger equation. The essential part of the DFT theory is the exchange-correlation (XC) functional, which can not be obtained in…

Local density approximation (LDA) to the density functional theory (DFT) has continuous derivative of total energy as a number of electrons function and continuous exchange-correlation potential, while in exact DFT both should be…

Partition Density Functional Theory (P-DFT) is a density embedding method that partitions a molecule into fragments by minimizing the sum of fragment energies subject to a local density constraint and a global electron-number constraint. To…

A density functional theory study of atomic defects and dopants in ternary Z-phase transition-metal nitrides CrMN with M=V, Nb, or Ta is presented. Various defect formation energies of native point defects and of substitutional atoms of…

The very good performance of modern density functional theory for molecular geometries and harmonic vibrational frequencies has been well established. We investigate the performance of density functional theory (DFT) for quartic force…

The accurate prediction of electronic and optical properties in chalcopyrite semiconductors has been a persistent challenge for density functional theory (DFT) based approaches. Addressing this issue, we demonstrate that very accurate…

First-principles calculations based on density functional theory (DFT) and the pseudopotential method have been used to study the stoichiometric and reduced SnO2 (110) surface. The ionic relaxations are found to be moderate for both the…

The stochastic density functional theory (DFT) [Phys. Rev. Lett. 111, 106402 (2013)] is a valuable linear scaling approach to Kohn-Sham DFT that does not rely on the sparsity of the density matrix. Linear (and often sub-linear) scaling is…

We study the formation energies of native point defects in GaN through density-functional theory. In our first-principles scheme, the band edges are positioned in accord with hybrid density functional calculations, thus yielding a band-gap…

We report on the structural and electronic properties of the interface between the multiferoic oxide YMnO$_3$ and wide band-gap semiconductor GaN studied with the Hubbard-corrected local spin density approximation (LSDA+U) to…

We present an approach based on density-functional theory for the calculation of fundamental gaps of both finite and periodic two-dimensional (2D) electronic systems. The computational cost of our approach is comparable to that of total…

Recent experiments on Zn-substituted 122-type iron-based superconductors (FeSCs) at electron- and hole- doped region provide us with a testing ground for understanding the effect of Zn impurities in these systems. Our first-principle…

Recent advances in X-ray free-electron laser diagnostics have enabled direct probing of the electronic structure under extreme pressures and temperatures, such as those encountered in stellar interiors and inertial confinement fusion…

Density-functional theory with on-site $U$ and inter-site $V$ Hubbard corrections (DFT+$U$+$V$) is a powerful and accurate method for predicting various properties of transition-metal compounds. However, its accuracy depends critically on…

Defect states in 2D materials present many possible uses but both experimental and computational characterization of their spectroscopic properties is difficult. We provide and compare results from 13 DFT and ab initio computational methods…

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…

A method is presented, which employs the density matrix renormalization group technique in order to construct exact ground state exchange correlation functionals for models of correlated electron systems coupled to external reservoirs. The…

HfO$_2$-based ferroelectrics have emerged as promising materials for advanced nanoelectronics, with their robust polarization and silicon compatibility making them ideal for high-density, non-volatile memory applications. Oxygen vacancies,…