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Edge effects in bilayer graphene nanoribbons: Ab initio total-energy density functional theory calculations
(AMER PHYSICAL SOC, 2009)
We show that the ground state of zigzag bilayer graphene nanoribbons is nonmagnetic. It also possesses a finite gap, which has a nonmonotonic dependence with the width as a consequence of the competition between bulk and ...
Density functional theory calculation of the electronic structure of Ba0.5Sr0.5TiO3: Photoluminescent properties and structural disorder
(2004-03-01)
First-principles quantum-mechanical techniques, based on density functional theory (B3LYP level) were employed to study the electronic structure of ordered and deformed asymmetric models for Ba0.5Sr 0.5TiO3. Electronic ...
Universal behavior of a trapped Fermi superfluid in the BCS-unitarity crossover
(Amer Physical Soc, 2009-02-01)
From an extensive calculation of static properties of a trapped Fermi superfluid at zero temperature using a density-functional formulation, we demonstrate a universal behavior of its observables, such as energy, chemical ...
Universal behavior of a trapped Fermi superfluid in the BCS-unitarity crossover
(Amer Physical Soc, 2009-02-01)
From an extensive calculation of static properties of a trapped Fermi superfluid at zero temperature using a density-functional formulation, we demonstrate a universal behavior of its observables, such as energy, chemical ...
Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals
(SpringerNew YorkEUA, 2007)
Exact-exchange density functional theory of the integer quantum Hall effect: strict 2D limit
(Springer, 2018-06)
A strict bidimensional (strict-2D) exact-exchange (EE) formalism within the framework of density-functional theory (DFT) has been developed and applied to the case of an electron gas subjected to a strong perpendicular ...
Universal behavior of a trapped Fermi superfluid in the BCS-unitarity crossover
(Amer Physical Soc, 2013)
Note: Energy convexity and density matrices in molecular systems
(American Institute of Physics, 2012-12)
A novel appropriate definition for the density matrix for an interacting Coulombic driven atomic or molecular system with non-integer number of particles is given. Our approach leads to a direct derivation of the proposal ...
Hydrogen oxidation on ordered intermetallic phases of platinum and tin - A combined experimental and theoretical study
(2013-03-15)
Hydrogen oxidation on the surfaces of the intermetallic compounds Pt 3Sn, PtSn and PtSn2 has been studied by the rotating disc electrode technique. Pt3Sn and PtSn were found to be good catalysts, about as good as Pt, while ...
Hydrogen oxidation on ordered intermetallic phases of platinum and tin - A combined experimental and theoretical study
(2013-03-15)
Hydrogen oxidation on the surfaces of the intermetallic compounds Pt 3Sn, PtSn and PtSn2 has been studied by the rotating disc electrode technique. Pt3Sn and PtSn were found to be good catalysts, about as good as Pt, while ...