Zobrazeno 1 - 10
of 108
pro vyhledávání: '"Justo, J. F."'
Using a first-principles total energy methodology, we investigated the properties of graphene-like carbon mono and bilayers, functionalized with nitrogen and boron atoms. The resulting stable structures were explored in terms of their potential use a
Externí odkaz:
http://arxiv.org/abs/1908.06218
Publikováno v:
Phys. Rev. B 75, 045303 (2007)
We investigated the properties of stability and plasticity of silicon nanowires using molecular dynamics simulations. We considered nanowires with <100>, <110> and <112> growth directions with several diameters and surface facet configurations. We fo
Externí odkaz:
http://arxiv.org/abs/1307.3274
Publikováno v:
Phys. Rev. B 84, 155205 (2011)
First principles calculations have been used to investigate the trends on the properties of isolated 3d transition metal impurities (from Sc to Cu) in diamond. Those impurities have small formation energies in the substitutional or double semi-vacanc
Externí odkaz:
http://arxiv.org/abs/1307.3278
Publikováno v:
PNAS May 26 2009 vol. 106 no. 21, 8447-8452
The thermoelastic properties of ferropericlase Mg1-xFexO (x = 0.1875) throughout the iron high-to-low spin crossover have been investigated by first principles at Earth's lower mantle conditions. This crossover has important consequences for elastici
Externí odkaz:
http://arxiv.org/abs/1307.3270
Publikováno v:
Appl. Phys. Lett. 102, 062101 (2013)
The electronic properties of lanthanide (from Eu to Tm) impurities in wurtzite gallium nitride and zinc oxide were investigated by first principles calculations, using an all electron methodology plus a Hubbard potential correction. The results indic
Externí odkaz:
http://arxiv.org/abs/1307.3209
Publikováno v:
J. Phys.: Condens. Matter 20 (2008) 415220 (7pp)
Cobalt-related impurity centers in diamond have been studied using first principles calculations. We computed the symmetry, formation and transition energies, and hyperfine parameters of cobalt impurities in isolated configurations and in complexes i
Externí odkaz:
http://arxiv.org/abs/1307.2866
Publikováno v:
Phys. Rev. B 87, 165113 (2013)
Ferropericlase (Mg,Fe)O is a major lower mantle mineral, and studying its properties is a fundamental step toward understanding the Earth's interior. Here, we performed a first-principles investigation on the properties of iron as an isolated impurit
Externí odkaz:
http://arxiv.org/abs/1304.2227
Publikováno v:
Phys. Rev. B 79, 115202 (2009)
We carried out a first principles investigation on the microscopic properties of nickel-related defect centers in diamond. Several configurations, involving substitutional and interstitial nickel impurities, have been considered either in isolated co
Externí odkaz:
http://arxiv.org/abs/1208.3207
Publikováno v:
J C Garcia et al 2010 J. Phys.: Condens. Matter 22 315303
We performed a first principles investigation on the structural, electronic, and optical properties of crystals made of chemically functionalized adamantane molecules. Several molecular building blocks, formed by boron and nitrogen substitutional fun
Externí odkaz:
http://arxiv.org/abs/1204.2863
Publikováno v:
Phys. Rev. B 58 , 12555 (1998)
We calculate the free energies of unstable stacking fault (USF) configurations on the glide and shuffle slip planes in silicon as a function of temperature, using the recently developed Environment Dependent Interatomic Potential (EDIP). We employ th
Externí odkaz:
http://arxiv.org/abs/cond-mat/9808204