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View article: Role of the Electron–Phonon Interaction in the Superconductivity of the 2-Dimensional Sn/Si(111) Interface
Role of the Electron–Phonon Interaction in the Superconductivity of the 2-Dimensional Sn/Si(111) Interface Open
In order to elucidate the mechanism creating superconductivity in the 2-dimensional layer of a p-doped Sn/Si(111) surface, we have analyzed the many-body effects associated with the electron-phonon (e-ph) coupling and the electron–electron…
View article: Giant electron-phonon interaction for a prototypical semiconductor interface: <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mi mathvariant="normal">Sn</mml:mi><mml:mo>/</mml:mo><mml:mi mathvariant="normal">Ge</mml:mi><mml:mo>(</mml:mo><mml:mn>111</mml:mn><mml:mo>)</mml:mo><mml:mtext>−</mml:mtext><mml:mrow><mml:mo>(</mml:mo><mml:mn>3</mml:mn><mml:mo>×</mml:mo><mml:mn>3</mml:mn><mml:mo>)</mml:mo></mml:mrow></mml:math>
Giant electron-phonon interaction for a prototypical semiconductor interface: Open
We report an experimental and theoretical study of the electron-phonon coupling for α-Sn/Ge(111), a prototypical triangular lattice surface, closely related to Sn/Si(111)-(3×3), where recent experimental evidence has found superconductivit…
View article: Phase-space ab-initio direct and reverse ballistic-electron emission spectroscopy: Schottky barriers determination for Au/Ge(100)
Phase-space ab-initio direct and reverse ballistic-electron emission spectroscopy: Schottky barriers determination for Au/Ge(100) Open
View article: A closed local-orbital unified description of DFT and many-body effects
A closed local-orbital unified description of DFT and many-body effects Open
Density functional theory (DFT) is usually formulated in terms of the electron density as a function of position n ( r ). Here we discuss an alternative formulation of DFT in terms of the orbital occupation numbers { n α } associated with …
View article: A local-orbital density functional formalism for a many-body atomic Hamiltonian: Hubbard–Hund’s coupling and DFT + U functional
A local-orbital density functional formalism for a many-body atomic Hamiltonian: Hubbard–Hund’s coupling and DFT + U functional Open
In the conventional DFT + U approach, the mean field solution of the Hubbard Hamiltonian associated with the d or f ( iσ ) electrons of a transition metal atom is used to define the DFT + U potential acting on the iσ -electrons. In this wo…
View article: Macroscopic Versus Microscopic Schottky Barrier Determination at (Au/Pt)/Ge(100): Interfacial Local Modulation
Macroscopic Versus Microscopic Schottky Barrier Determination at (Au/Pt)/Ge(100): Interfacial Local Modulation Open
Macroscopic current-voltage measurements and nanoscopic ballistic electron emission spectroscopy (BEES) have been used to probe the Schottky barrier height (SBH) at metal/Ge(100) junctions for two metal electrodes (Au and Pt) and different…
View article: Coupled Sublattice Melting and Charge-Order Transition in Two Dimensions
Coupled Sublattice Melting and Charge-Order Transition in Two Dimensions Open
Two-dimensional melting is one of the most fascinating and poorly understood phase transitions in nature. Theoretical investigations often point to a two-step melting scenario involving unbinding of topological defects at two distinct temp…
View article: DFT molecular dynamics and free energy analysis of a charge density wave surface system
DFT molecular dynamics and free energy analysis of a charge density wave surface system Open
View article: Accurate <i>ab initio</i> determination of ballistic electron emission spectroscopy: Application to Au/Ge
Accurate <i>ab initio</i> determination of ballistic electron emission spectroscopy: Application to Au/Ge Open
Ab initio nonequilibrium Keldysh formalism based on an N-order renormalization technique is used to compute I(V) ballistic electron emission microscopy characteristics at the Au/Ge(001) interface. Such a formalism quantitatively reproduces…
View article: Adsorption Geometry and Energy Level Alignment at the PTCDA/TiO<sub>2</sub>(110) Interface
Adsorption Geometry and Energy Level Alignment at the PTCDA/TiO<sub>2</sub>(110) Interface Open
The adsorption geometry and energy alignment at the PTCDA/TiO2(110) interface are investigated using a combination of experimental and theoretical approaches. The energy alignment is determined experimentally from the occupied a…
View article: Electron transport in ultra-thin films and ballistic electron emission microscopy
Electron transport in ultra-thin films and ballistic electron emission microscopy Open
We have developed a calculation scheme for the elastic electron current in ultra-thin epitaxial heterostructures. Our model uses a Keldysh's non-equilibrium Green's function formalism and a layer-by-layer construction of the epitaxial film…
View article: Organics on TiO 2 Surfaces: Extreme Charge Transfer Phenomena, On -surface Reactions, Barrier Heights of Formation and STM Imaging
Organics on TiO 2 Surfaces: Extreme Charge Transfer Phenomena, On -surface Reactions, Barrier Heights of Formation and STM Imaging Open
Trabajo presentado en la conferencia Fuerzas y Túnel (FyT2016), celebrada en Girona del 5 al 7 de septiembre de 2016.
View article: Densely Packed ZnTPPs Monolayer on the Rutile TiO<sub>2</sub>(110)-(1 × 1) Surface: Adsorption Behavior and Energy Level Alignment
Densely Packed ZnTPPs Monolayer on the Rutile TiO<sub>2</sub>(110)-(1 × 1) Surface: Adsorption Behavior and Energy Level Alignment Open
The adsorption of a densely packed Zinc(II) tetraphenylporphyrin monolayer on a rutile TiO2(110)-(1×1) surface has been studied using a combination of experimental and theoretical methods, aimed at analyzing the relation between…
Ultrafast Atomic Diffusion Inducing a ReversibleTransition on Open
View article: Spin excitations of weakly coupled magnetic atoms
Spin excitations of weakly coupled magnetic atoms Open
A theoretical description of the measured differential conductance through magnetic atoms on a Cu2N/Cu(100) substrate is presented [Otte et al., Phys. Rev. Lett. 103, 107203 (2009)]. In particular, we analyze the case of a weakly coupled C…
View article: Chemical interaction, space-charge layer and molecule charging energy for metal oxide / organic interfaces
Chemical interaction, space-charge layer and molecule charging energy for metal oxide / organic interfaces Open
Three driving forces control the energy level alignment between transition-metal oxides and organic materials: the chemical interaction between the two materials, the organic electronegativity and the possible space charge layer formed in …