Maximally-localized Wannier functions for disordered systems: application to amorphous silicon
Pier Luigi Silvestrelli, Nicola Marzari, David Vanderbilt, Michele Parrinello
Abstract
We use the maximally-localized Wannier function method to study bonding properties in amorphous silicon. This study represents, to our knowledge, the first application of the Wannier-function analysis to a disordered system. Our results show that, in the presence of disorder, this method is extremely helpful in providing an unambiguous picture of the bond distribution. In particular, defect configurations can be studied and characterized with a novel degree of accuracy that was not available before.
Create a lesson
Related papers
A Gaussian process coarse-grained potential for Na-montmorillonite
Yalda Pedram, Yaoting Zhang, Laurent Brochard et al.
First-principles theory of phonon renormalization from nonlinear electron-phonon interactions
Florian Kluibenschedl, Matthew Houtput, Jacques Tempere et al.
Spin-Lattice Dynamics and Interactions in Magnonic Spinels
Hari Paudyal, Yuri Suzuki, Michael E. Flatté et al.
Magnon-Phonon Dynamics in Multidimensional Antiferromagnetic Oxides
Yogendra Limbu, Michael E. Flatté, Durga Paudyal
Strain-Induced Metal-to-Insulator Transition in Antiferromagnetic SrCrO3 Thin Films
S. Jöhr, A. Carta, J. Moreno et al.
Tuning the Coercive Field in Ferroelectric Hf0.5Zr0.5O2-Al2O3 Heterostructures via Interfacial Charge Dynamics
Marshall B. Frye, Chanyoung Kim, Jeong-Woo Sun et al.