Efficient Band Structure Calculation of Two-Dimensional Materials from Semilocal Density Functionals
Abhilash Patra, Subrata Jana, Prasanjit Samal, Fabien Tran, Leila Kalantari, Jan Doumont, Peter Blaha
Abstract
method. The band gaps obtained with TASK and MGGAC can also be quite accurate.
Topics & Concepts
Band gapRealization (probability)Density functional theoryDiscontinuity (linguistics)Hybrid functionalPhysicsElectronic band structureStatistical physicsQuantum mechanicsTheoretical physicsCondensed matter physicsMathematicsMathematical analysisStatistics2D Materials and ApplicationsAdvanced Thermoelectric Materials and DevicesTopological Materials and Phenomena