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Physical Origin of the One-Quarter Exact Exchange in Density Functional Theory
Marco Bernardi
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In…
Electron-Phonon Scattering in the Presence of Soft Modes and Electron Mobility in SrTiO Perovskite from First Principles
Jin-Jian Zhou, Olle Hellman, Marco Bernardi
Structural phase transitions and soft phonon modes pose a longstanding challenge to computing electron-phonon (e-ph) interactions in strongly anharmonic crystals. Here we develop a…
Ab Initio Electron-Phonon Interactions Using Atomic Orbital Wavefunctions
Luis A. Agapito, Marco Bernardi
The interaction between electrons and lattice vibrations determines key physical properties of materials, including their electrical and heat transport, excited electron dynamics,…
Theory and Ab Initio Computation of the Anisotropic Light Emission in Monolayer Transition Metal Dichalcogenides
Hsiao-Yi Chen, Maurizia Palummo, Davide Sangalli +1
Monolayer transition metal dichalcogenides (TMDCs) are direct gap semiconductors with unique potential for ultrathin light emitters. Yet, their photoluminescence (PL) is not comple…