Maximally localized Wannier functions: Theory and applications

N Marzari, AA Mostofi, JR Yates, I Souza… - Reviews of Modern …, 2012 - APS
The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Colloquium: Structural, electronic, and transport properties of silicon nanowires

R Rurali - Reviews of Modern Physics, 2010 - APS
In this Colloquium the theory of silicon nanowires is reviewed. Nanowires with diameters
below 10 nm are the focus, where quantum effects become important and the properties …

Atomistic simulations of heat transport in silicon nanowires

D Donadio, G Galli - Physical review letters, 2009 - APS
We present a series of molecular dynamics, lattice dynamics, and Boltzmann transport
equation calculations aimed at understanding heat transport in Silicon nanowires. In …

Silicon–germanium nanowires: chemistry and physics in play, from basic principles to advanced applications

M Amato, M Palummo, R Rurali, S Ossicini - Chemical reviews, 2014 - ACS Publications
The trend predicted by Moore's law sets forth strict requirements on the electronic properties
of materials that cannot always be satisfied by conventional semiconductors. Thus, the last …

[HTML][HTML] Linear scaling quantum transport methodologies

Z Fan, JH Garcia, AW Cummings, JE Barrios-Vargas… - Physics Reports, 2021 - Elsevier
In recent years, predictive computational modeling has become a cornerstone for the study
of fundamental electronic, optical, and thermal properties in complex forms of condensed …

Electron and phonon transport in silicon nanowires: Atomistic approach to thermoelectric properties

T Markussen, AP Jauho, M Brandbyge - Physical Review B—Condensed …, 2009 - APS
We compute both electron and phonon transmissions in thin disordered silicon nanowires
(SiNWs). Our atomistic approach is based on tight-binding and empirical potential …

Shape-controlled synthesis of Mn3O4 nanocrystals and their catalysis of the degradation of methylene blue

P Zhang, Y Zhan, B Cai, C Hao, J Wang, C Liu, Z Meng… - Nano Research, 2010 - Springer
Various sizes and shapes of Mn 3 O 4 nanocrystals have been prepared in a one-pot
synthesis in extremely dilute solution by soft template self-assembly. To better control size …

Thermoelectric properties of finite graphene antidot lattices

T Gunst, T Markussen, AP Jauho, M Brandbyge - Physical Review B …, 2011 - APS
We present calculations of the electronic and thermal transport properties of graphene
antidot lattices with a finite length along the transport direction. The calculations are based …

An outline of the synthesis and properties of silicon nanowires

PR Bandaru, P Pichanusakorn - Semiconductor science and …, 2010 - iopscience.iop.org
We consider some of the significant aspects of Silicon nanowires (NWs), referring to their
various modes of fabrication and their measured properties. Lithographic patterning as well …

Scaling Theory Put into Practice: First-Principles Modeling of Transport<? format?> in Doped Silicon Nanowires

T Markussen, R Rurali, AP Jauho, M Brandbyge - Physical review letters, 2007 - APS
We combine the ideas of scaling theory and universal conductance fluctuations with density-
functional theory to analyze the conductance properties of doped silicon nanowires …