Related papers: Predicting Band Gaps with Hybrid Density Functiona…
We present in this work the electronic structure and transition energies (both thermodynamic and optical) of Cl vacancies in NaCl by hybrid density functionals. The underestimated transition energies by the semi-local functional inherited…
In the density-functional studies of materials with localized electronic states, the local/semilocal exchange-correlation functionals are often either combined with a Hubbard parameter $U$ as in the LDA+$U$ method or mixed with a fraction…
Even small electrostatic potentials can dramatically influence the band structure of narrow-, broken-, and inverted-gap materials. A quantitative understanding often necessitates a self-consistent Hartree approach. The valence and…
The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and Appropriately Normed (SCAN) density functional. In this…
High-throughput DFT calculations are key to screening existing/novel materials, sampling potential energy surfaces, and generating quantum mechanical data for machine learning. By including a fraction of exact exchange (EXX), hybrid…
Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…
We introduce a computationally efficient screening for the Coulomb potential that also allows calculating approximated long-range exact exchange contributions with an accuracy similar to an explicit full-range evaluation of the exact…
Heterostructures are ubiquitous in many optoelectronic devices and as photocatalysts. One of the key features of a heterojunction is the proper band alignment between the two materials. Estimation of the correct relative band positions with…
The band alignment in ZnO/GaN and related heterostructures are crucial for the uses in solar harvesting technology. Here, we report our density functional calculations of the band alignment and optical properties of ZnO/GaN and…
The band structure and electronic properties in a series of vinylene-linked heterocyclic conducting polymers are investigated using density functional theory (DFT). In order to accurately calculate electronic band gaps, we utilize hybrid…
For materials of varying band gap, we compare energy levels of atomically localized defects calculated within a semilocal and a hybrid density-functional scheme. Since the latter scheme partially relieves the band gap problem, our study…
In the pursuit of advancing solar energy technologies, this study presents 20 direct and quasi-direct band gap silicon crystalline semiconductors that satisfy the Shockley-Queisser limit, a benchmark for solar cell efficiency. Employing two…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
Hybrid beamforming (HBF) is an attractive technology for practical massive multiple-input and multiple-output (MIMO) millimeter wave (mmWave) systems. Compared with the fully-connected HBF architecture, the partially-connected one can…
The existence of two novel hybrid two-dimensional (2D) monolayers, 2D B3C2P3 and 2D B2C4P2, has been predicted based on the density functional theory calculations. It has been shown that these materials possess structural and thermodynamic…
We present an analysis of the static exchange-correlation (XC) kernel computed from hybrid functionals with a single mixing coefficient such as PBE0 and PBE0-1/3. We break down the hybrid XC kernels into the exchange and correlation parts…
We performed first-principle calculations based on the supercell and cluster approaches to investigate the neutral Al impurity in smoky quartz. Electron paramagnetic resonance measurements suggest that the oxygens around the Al center…
The employment of the parameter-free Armiento-K\"{u}mmel generalized gradient approximation (AK13-GGA) exchange functional was examined as means of the band gap prediction for hybrid metal halide perovskites (HaPs) or systems with strong…
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out of reach - if high quality basis sets are used. We present a…