منابع مشابه
Electronic Structure of Silicon Nanowires Matrix from Ab Initio Calculations
An investigation of the model of porous silicon in the form of periodic set of silicon nanowires has been carried out. The electronic energy structure was studied using a first-principle band method-the method of pseudopotentials (ultrasoft potentials in the basis of plane waves) and linearized mode of the method of combined pseudopotentials. Due to the use of hybrid exchange-correlation potent...
متن کاملLithium Insertion In Silicon Nanowires: An ab<italic></italic> Initio Study
The ultrahigh specific lithium ion storage capacity of Si nanowires (SiNWs) has been demonstrated recently and has opened up exciting opportunities for energy storage. However, a systematic theoretical study on lithium insertion in SiNWs remains a challenge, and as a result, understanding of the fundamental interaction and microscopic dynamics during lithium insertion is still lacking. This pap...
متن کاملAb initio study of ferroelectricity in BaTiO3 nanowires
We present a density-functional theory study of finite-size effects in stoichiometric and nonstoichiometric BaTiO3 nanowires of varying cross-sectional sizes and sidewall terminations. The tendencies for axial, transverse, and toroidal ferroelectric polarization instabilities in these nanowires have been characterized and possible driving forces underlying these behaviors have been identified. ...
متن کاملAb initio vibrations in nonequilibrium nanowires
We review recent results on electronic and thermal transport in two different quasi one-dimensional systems: Silicon nanowires (SiNW) and atomic gold chains. For SiNW’s we compute the ballistic electronic and thermal transport properties on equal footing, allowing us to make quantitative predictions for the thermoelectric properties, while for the atomic gold chains we evaluate microscopically ...
متن کاملAb initio study of silicon in the R8 phase
We present a detailed ab initio study of the electronic and structural properties of the recently discovered R8 phase of silicon. Within the framework of density-functional theory in the local-density approximation and using pseudopotentials with a plane-wave basis, we study the energetics of the R8 phase compared to the other tetrahedrally bonded diamond, b-Sn, and BC8 phases. The bonding prop...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: physica status solidi (c)
سال: 2012
ISSN: 1862-6351
DOI: 10.1002/pssc.201100758