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Variational pseudo-self-interaction-corrected density functional approach to the ab initio description of correlated solids and molecules
(2011)
We present a variational pseudo self-interaction correction density functional approach (VPSIC) to the ab initio theoretical description of correlated solids and molecules. The approach generalizes previous nonvariational ...
Simulating STM transport in alkanes from first principles
(2009)
Simulations of scanning tunneling microscopy
STM
measurements for molecules on surfaces are tradi-
tionally based on a perturbative approach, most typically employing the Tersoff-Hamann method. This assumes
that the ...
Strategy for detection of electrostatic spin-crossover effect in magnetic molecules
(2013)
Scanning tunneling microscopy (STM) can be used to detect inelastic spin transitions in magnetic nanostructures comprising only a handful of atoms. Here we demonstrate theoretically that STM can uniquely identify the ...
The high-throughput highway to computational materials design
(2013)
High-throughput computational materials design is an emerging area of materials science. By combining advanced thermodynamic and electronic-structure methods with intelligent data mining and database construction, and ...
Magnetism of wurtzite CoO nanoclusters
(2010)
The possibility that the apparent room-temperature ferromagnetism, often measured in Co-doped ZnO, is
due to uncompensated spins at the surface of wurtzite CoO nanoclusters is investigated by means of a combination
of ...
Control led sequential dehydrogenation of single molecules by scanning tunneling microscopy
(2010)
Scanning tunneling microscopy
STM
is today the most powerful and versatile tool available for imaging
and manipulating single molecules on surfaces. Here, we explore its ultimate limit by demonstrating the
possibility ...
Anomalous I-V curve for mono-atomic carbon chains
(2010)
The electronic transport properties of mono-atomic carbon chains were studied theoretically using a combination of density functional theory and the non-equilibrium Green's functions method. The I?V curves for the chains ...
Contact geometry and electronic transport properties of Ag-benzene-Ag molecular junctions
(2012)
The contact geometry and the electronic transport properties of Ag-benzene-Ag molecular junctions have been investigated by using first-principles quantum transport simulations. Our calculations show that a moderate ...
Many-body quasiparticle spectrum of Co-doped ZnO: A GW perspective
(2013)
In transition-metal-doped ZnO the energy position of the dopant 3
d
states relative to the host conduction
and valence bands determines the possibility of long-range ferromagnetism. Density functional theory (DFT)
can ...
Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning tunneling microscopy
(2012)
PHYSICAL REVIEW B
86
, 125411 (2012)
Bias asymmetry in the conductance profile of magnetic ions on surfaces probed by scanning
tunneling microscopy
Aaron Hurley, Nadjib Baadji, and Stefano Sanvito
School of Physics ...