Zobrazeno 1 - 10
of 215
pro vyhledávání: '"Topsakal, M"'
Using density functional theory plus self-consistent Hubbard $U$ (DFT$+U_{sc}$) calculations, we have investigated the structural and electronic properties of the rare-earth cobaltites \textit{R}CoO$_3$ (\textit{R} = Pr -- Lu). Our calculations show
Externí odkaz:
http://arxiv.org/abs/1512.05765
Autor:
Simos, N., Hurh, P., Mokhov, N., Snead, M., Topsakal, M., Palmer, M., Ghose, S., Zhong, H., Kotsina, Z., Sprouster, D.J.
Publikováno v:
In Journal of Nuclear Materials 15 December 2020 542
Autor:
Topsakal, M., Wentzcovitch, R. M.
We provide accurate projected augmented wave (PAW) datasets for rare-earth (RE) elements with some suggested Hubbard U values allowing efficient plane-wave calculations. Solid state tests of generated datasets were performed on rare-earth nitrides. T
Externí odkaz:
http://arxiv.org/abs/1408.0863
Publikováno v:
Phys. Rev. Lett. 108, 126103 (2012)
We determined frictional figures of merit for a pair of layered honeycomb nanostructures, such as graphane, fluorographene, MoS$_2$ and WO$_2$ moving over each other, by carrying out ab-initio calculations of interlayer interaction under constant loa
Externí odkaz:
http://arxiv.org/abs/1408.0400
Autor:
Topsakal, M., Ciraci, S.
Using first-principles calculations within density functional theory we demonstrate that the adsorption of single oxygen atom results in significant electron transfer from graphene to oxygen. This strongly disturbs the charge landscape of the C-C bon
Externí odkaz:
http://arxiv.org/abs/1210.1883
Publikováno v:
Phys. Rev. B 85, 155445 (2012)
We demonstrate that graphene coating can provide an efficient protection from oxidation by posing a high energy barrier to the path of oxygen atom, which could have penetrated from the top of graphene to the reactive surface underneath. Graphene bila
Externí odkaz:
http://arxiv.org/abs/1203.2580
Autor:
Topsakal, M., Ciraci, S.
Publikováno v:
Phys. Rev. B 85, 045121 (2012)
Using first-principle plane wave method we investigate the effects of static charging on structural, elastic, electronic and magnetic properties of suspended, single layer graphene, graphane, fluorographene, BN and MoS2 in honeycomb structures. The l
Externí odkaz:
http://arxiv.org/abs/1109.3333
Publikováno v:
Phys. Rev. B 82, 195444 (2010)
Based on first-principles calculations we revealed fundamental properties of infinite and finite size monatomic chains of carbon atoms in equilibrium and under an applied strain. Distributions of bond lengths and magnetic moments at atomic sites exhi
Externí odkaz:
http://arxiv.org/abs/1008.1126
Publikováno v:
Phys. Rev. B 81, 075433 (2010)
We present a study of mechanical, electronic and magnetic properties of two dimensional (2D), monolayer of silicon carbide (SiC) in honeycomb structure and its quasi 1D armchair nanoribbons using first-principles plane wave method. In order to reveal
Externí odkaz:
http://arxiv.org/abs/1003.1318
Publikováno v:
Phys. Rev. B 81, 195120 (2010)
We present a first-principles study of bare and hydrogen passivated armchair nanoribbons of the puckered single layer honeycomb structures of silicon and germanium. Our study includes optimization of atomic structure, stability analysis based on the
Externí odkaz:
http://arxiv.org/abs/1001.1601