PAW-mediated ab initio simulations on linear response phonon dynamics of anisotropic black phosphorous monolayer for thermoelectric applications

Phys. Chem. Chem. Phys., 2018, Advance Article DOI: 10.1039/C8CP04684K, PaperSushant Kumar Behera, Pritam Deb The first-order standard perturbation theory combined withab initio projector augmented wave operator challenges the realization of the standard Sternheimer equation with linear computational efficiency. To cite this article before page numbers are assigned, use the DOI form of citation above. The content of this RSS Feed (c) The Royal Society of Chemistry

Source: RSC - Phys. Chem. Chem. Phys. latest articles - October 15, 2018 Category: Chemistry Authors: Sushant Kumar Behera Source Type: research