528 citations · 695 across the 12 of their papers we have counts for
7 papers · 1 filter
An accurate DFT-1/2 approach for shallow defect states: Efficient calculation of donor binding energies in silicon
Joshua Claes, Bart Partoens, Dirk Lamoen +2
Accurate prediction of shallow-donor electron binding energies is critical for device modeling, dopant activation, and donor-based quantum technologies. Traditional beyond-DFT appr…
Efficient Calculation of Excitonic Effects in Solids Including Approximated Quasiparticle Energies
Filipe Matusalem, Marcelo Marques, Ivan Guilhon +1
In this work we present a new procedure to compute optical spectra including excitonic effects and approximated quasiparticle corrections with reduced computational effort. The exc…
A general procedure for accurate defect excitation energies from DFT-1/2 band structures: The case of NV center in diamond
Bruno Lucatto, Lucy V. C. Assali, Ronaldo Rodrigues Pela +2
A major challenge in creating a quantum computer is to find a quantum system that can be used to implement the qubits. For this purpose, deep centers are prominent candidates, and…
Some surprising results of the Kohn-Sham Density Functional
L. G. Ferreira, M. Marques, L. K. Teles +1
For some insulators we present a procedure to determine an electronic density leading to a lower energy than that of the Kohn-Sham ground state.
Band structure of NiO revisited
Luiz G. Ferreira, Lara K. Teles, Marcelo Marques
The band structure of a strongly correlated semiconductor as NiO has been the object of much debate [PRL 103, 036404 (2009); PRL 102, 226401 (2009)]. Most authors, using computatio…
Anomalous Lattice Parameter of Magnetic Semiconductor Alloys
Clovis Caetano, Luiz G. Ferreira, Marcelo Marques +1
The addition of transition metals (TM) to III-V semiconductors radically changes their electronic, magnetic and structural properties. In contrast to the conventional semiconductor…
An approximation to density functional theory for an accurate calculation of band-gaps of semiconductors
Luiz G. Ferreira, Marcelo Marques, Lara K. Teles
The local-density approximation (LDA), together with the half-occupation (transition state) is notoriously successful in the calculation of atomic ionization potentials. When it co…