Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TLDR
In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.Abstract:
A method is given for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector. The integration can be over the entire Brillouin zone or over specified portions thereof. This method also has applications in spectral and density-of-state calculations. The relationships to the Chadi-Cohen and Gilat-Raubenheimer methods are indicated.read more
Citations
More filters
Journal ArticleDOI
Active learning of uniformly accurate interatomic potentials for materials simulation
TL;DR: Application to the sample systems of Al, Mg and Al-Mg alloys demonstrates that DP-GEN can produce uniformly accurate PES models with a minimal number of reference data.
Journal ArticleDOI
Efficient Blue Electroluminescence Using Quantum-Confined Two-Dimensional Perovskites
Sudhir Kumar,Jakub Jagielski,Sergii Yakunin,Peter S. Rice,Yu-Cheng Chiu,Mingchao Wang,Georgian Nedelcu,Yeongin Kim,Shangchao Lin,Elton J. G. Santos,Maksym V. Kovalenko,Chih-Jen Shih +11 more
TL;DR: Efficient blue LEDs based on the colloidal, quantum-confined 2D perovskites are demonstrated, with precisely controlled stacking down to one-unit-cell thickness, with record-high external quantum efficiencies in the green-to-blue wavelength region.
Journal ArticleDOI
Ab initio supercell calculations on nitrogen-vacancy center in diamond: Electronic structure and hyperfine tensors
TL;DR: In this article, the properties of the nitrogen-vacancy center in diamond through density functional theory within the local spin density approximation by using supercell calculations were investigated and an estimate for the energy sequence of the excited states of this defect was given.
Journal ArticleDOI
Two-dimensional multiferroics in monolayer group IV monochalcogenides
Hua Wang,Xiaofeng Qian +1 more
TL;DR: In this article, the authors predict that two-dimensional (2D) monolayer group IV monochalcogenides including GeS, GeSe, SnS, and SnSe are a class of 2D semiconducting multiferroics with giant strongly-coupled in-plane spontaneous ferroelectric polarization and spontaneous Ferroelastic lattice strain that are thermodynamically stable at room temperature and beyond.
Journal ArticleDOI
An ab initio model of electron transport in hematite (α-Fe2O3) basal planes
TL;DR: In this paper, the authors modeled the transport of conduction electrons through basal planes of the hematite lattice as a valence alternation of iron cations using ab initio molecular orbital calculations and electron transfer theory.
Related Papers (5)
Generalized Gradient Approximation Made Simple
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more