We have recently developed an ab initio scheme for the calculation of the electronic structure of surfaces. The method is based on the combination of density functional calculations using finite slabs and the use of recursive methods to obtain the Green’s function of the surface. The slab calculations are performed using a linear combination of atomic orbitals as a basis set. From such calculation we directly obtain the surface Hamiltonian in a tight-binding form. Combining this information with that from a bulk calculation of the substrate, we gather all the pieces to construct the Hamiltonian of the semi-infinite system. The surface Green’s function is then computed using the transfer-matrix method and projected onto a wavepacket localize...
The properties of two-dimensional (2D) electronic states located at the surface of the (111) faces o...
During the last decades, computer simulations have become an important tool for the study of element...
The adsorption of sodium on Ru(0001) is studied using 3He spin-echo spectroscopy (HeSE), molecular d...
We present an ab initio scheme for the calculation of the resonant charge transfer of electrons at s...
Electronic states of adsorbates and insulating overlayers provide a wealth of scientifically interes...
We investigate the nature of the adatom-surface interaction in the adsorption of alkali atoms on Cu(...
Nanostructures are presently enjoying an increasing interest in the field of materials science. In p...
In recent years, band structure calculations of slabs (thin films) of solids have proved successful ...
Theoretical calculations and scanning-tunneling spectroscopy measurements of the hole lifetime broad...
We present an efficient implementation of a surface Green's-function method for atomistic modeling o...
In the following, we summarize the main contributions of the present work for the understanding of t...
We report a comprehensive density-functional theory (DFT) calculation of the lateral adiabatic poten...
First-principle density functional theory (DFT) and a periodic-slab model have been utilized to inve...
The surface states generated by the adsorption of a full monolayer of K on Cu(111) are obtained by t...
We investigate the electronic structure of the clean Cu(100) surface both by high-resolution angular...
The properties of two-dimensional (2D) electronic states located at the surface of the (111) faces o...
During the last decades, computer simulations have become an important tool for the study of element...
The adsorption of sodium on Ru(0001) is studied using 3He spin-echo spectroscopy (HeSE), molecular d...
We present an ab initio scheme for the calculation of the resonant charge transfer of electrons at s...
Electronic states of adsorbates and insulating overlayers provide a wealth of scientifically interes...
We investigate the nature of the adatom-surface interaction in the adsorption of alkali atoms on Cu(...
Nanostructures are presently enjoying an increasing interest in the field of materials science. In p...
In recent years, band structure calculations of slabs (thin films) of solids have proved successful ...
Theoretical calculations and scanning-tunneling spectroscopy measurements of the hole lifetime broad...
We present an efficient implementation of a surface Green's-function method for atomistic modeling o...
In the following, we summarize the main contributions of the present work for the understanding of t...
We report a comprehensive density-functional theory (DFT) calculation of the lateral adiabatic poten...
First-principle density functional theory (DFT) and a periodic-slab model have been utilized to inve...
The surface states generated by the adsorption of a full monolayer of K on Cu(111) are obtained by t...
We investigate the electronic structure of the clean Cu(100) surface both by high-resolution angular...
The properties of two-dimensional (2D) electronic states located at the surface of the (111) faces o...
During the last decades, computer simulations have become an important tool for the study of element...
The adsorption of sodium on Ru(0001) is studied using 3He spin-echo spectroscopy (HeSE), molecular d...