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Ab initio molecular dynamics on the electronic Boltzmann equilibrium distribution
(IOP Publishing, 2010-08-31)
We prove that for a combined system of classical and quantum particles, it is possible to describe a dynamics for the classical particles that incorporates in a natural way the Boltzmann equilibrium population for the ...
Electronic properties of graphene grain boundaries
(IOP Publishing, 2014-08-08)
Grain boundaries and defect lines in graphene are intensively studied for their novel electronic and magnetic properties. However, there is not a complete comprehension of the appearance of localized states along these ...
Giant diamagnetism of gold nanorods
(IOP Publishing, 2014-07-30)
The presence of giant diamagnetism in Au nanorods, NRs, is shown to be a possible consequence of field induced currents in the surface electrons. The distance, Delta , between quantum surface energy levels has been calculated ...
Spin-helical Dirac states in graphene induced by polar-substrate surfaces with giant spin-orbit interaction: a new platform for spintronics
(Nature Publishing Group, 2014-11-04)
Spintronics, or spin electronics, is aimed at efficient control and manipulation of spin degrees of freedom in electron systems. To comply with demands of nowaday spintronics, the studies of electron systems hosting giant ...
Defect and structural imperfection effects on the electronic properties of BiTeI surfaces
(IOP Publishing, 2014-07-24)
The surface electronic structure of the narrow-gap seminconductor BiTeI exhibits a large Rashba-splitting which strongly depends on the surface termination. Here we report on a detailed investigation of the surface morphology ...
Nonlinear magnetic vortex dynamics in a circular nanodot excited by spin-polarized current
(Springer International Publishing, 2014-08-08)
We investigate analytically and numerically nonlinear vortex spin torque oscillator dynamics in a circular magnetic nanodot induced by a spin-polarized current perpendicular to the dot plane. We use a generalized nonlinear ...
Germanene: a novel two-dimensional germanium allotrope akin to graphene and silicene
(IOP Publishing, 2014-09-09)
We have grown an atom-thin, ordered, two-dimensional multi-phase film in situ through germanium molecular beam epitaxy using a gold (111) surface as a substrate. Its growth is similar to the formation of silicene layers ...
Response of the topological surface state to surface disorder in TlBiSe2
(IOP Publishing, 2015-02-24)
Through a combination of experimental techniques we show that the topmost layer of the topological insulator TlBiSe2 as prepared by cleavage is formed by irregularly shaped Tl islands at cryogenic temperatures and by mobile ...
Parameter-Free Hybridlike Functional Based on an Extended Hubbard Model: DFT Plus U Plus V
(American Physical Society, 2020-10-13)
In this paper, we propose an energy functional at the level of DFT U + V that allows us to compute self-consistently the values of the onsite interaction, Hubbard U and Hund J, as well as the intersite interaction V. This ...
High Harmonics and Isolated Attosecond Pulses from MgO
(American Physical Society, 2021-01-08)
On the basis of real-time ab initio calculations, we study the nonperturbative interaction of two-color laser pulses with MgO crystal in the strong-field regime to generate isolated attosecond pulses from high-harmonic ...