相关论文: Benchmarking density functional theory on the pred…

Recent advancements in exchange-correlation functionals within density functional theory highlight the need for rigorous validation across diverse types of materials properties. In this study, we assess the performance of the newly…

Interactions between rhenium impurities in silicon are investigated by means of the density functional theory (DFT) and the DFT+U scheme. All couplings between impurities are ferromagnetic except the Re-Re dimers which in the DFT method are…

In this study, we use Hubbard-Corrected density functional theory (DFT+$U$) to derive spin model Hamiltonians consisting of Heisenberg exchange interactions up to the fourth nearest neighbors and bi-quadratic interactions. We map the…

Accurate predictions of material properties within the chemical space of transition metal fluorides (TMFs), using density functional theory (DFT) is important for advancing several technological applications. The state-of-the-art semi-local…

Multi-center transition metal complexes (MCTMs) with magnetically interacting ions have been proposed as components for information processing devices and storage units. For any practical application of MCTMs as magnetic units, it is…

Using a linear combination of atomic orbitals approach, we report a systematic comparison of various Density Functional Theory (DFT) and hybrid exchange-correlation functionals for the prediction of the electronic and structural properties…

In this paper, we introduce an efficient, linear algebra-based method for optimizing supercell selection to determine Heisenberg exchange parameters from DFT calculations. A widely used approach for deriving these parameters involves…

Realistic prediction of the superconducting transition temperature (Tc) for PdH is a long-standing challenge, because it depends on robust calculations of the electron and phonon band structures to obtain the electron-phonon scattering…

Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…

First principles density functional theory (DFT) is used to investigate the electronic structure of \beta-MnO2. From collinear spin polarized calculations we find that DFT+U_Eff predicts a gapless ferromagnet in contrast with experiment…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…

Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…

We analyze possible ways to calculate magnetic exchange interactions within the density functional theory plus dynamical mean-field theory (DFT+DMFT) approach in the paramagnetic phase. Using the susceptibilities obtained within the ladder…

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…

Using conceptually and procedurally consistent density functional theory (DFT) calculations with an advanced meta-GGA exchange-correlation functional in ab initio molecular dynamics simulations, we determine the insulator-metal transition…

First-principles Hubbard-corrected approximate density-functional theory (DFT+U) is a low-cost, potentially high throughput method of simulating materials, but it has been hampered by empiricism and inconsistent band-gap correction in…

Accurate computational predictions of band gaps are of practical importance to the modeling and development of semiconductor technologies, such as (opto)electronic devices and photoelectrochemical cells. Among available electronic-structure…

The structural, electronic, and magnetic properties of bulk GdCu (CsCl-type) are investigated using spin density functional theory, where highly localized $4f$ orbitals are treated within LDA+$U$ and GGA+$U$ methods. The calculated magnetic…

We analyze the methodology and the performance of subsystem density functional theory (DFT) with meta-generalized gradient approximation (meta-GGA) exchange-correlation functionals for non-bonded systems. Meta-GGA functionals depend on the…

We propose a new method for accurately calculating electrical transport properties of a lightly-doped thermoelectric material from density functional theory (DFT) calculations, based on experimental data and density functional theory…