496 citations · 5k across the 44 of their papers we have counts for
44 papers
Effect of post-growth annealing on the optical properties of InAs/GaAs quantum dots: A tight-binding study
R. Santoprete, P. Kratzer, M. Scheffler +2
We present an atomistic study of the strain field, the one-particle electronic spectrum and the oscillator strength of the fundamental optical transition in chemically disordered I…
Jahn-Teller stabilization of a "polar" metal oxide surface: Fe3O4(001)
R. Pentcheva, F. Wendler, H. L. Meyerheim +3
Using ab initio thermodynamics we compile a phase diagram for the surface of Fe3O4(001) as a function of temperature and oxygen pressures. A hitherto ignored polar termination with…
The Pd(100)-(SQRT(5) x SQRT(5) R27^o)-O surface oxide revisited
M. Todorova, E. Lundgren, V. Blum +8
Combining high-resolution core-level spectroscopy (HRCLS), scanning tunneling microscopy (STM) and density-functional theory (DFT) calculations we reanalyze the Pd(100)-(SQRT(5) x…
Quantum Monte Carlo calculations of H dissociation on Si(001)
Claudia Filippi, Sorcha B. Healy, P. Kratzer +2
We present quantum Monte Carlo calculations for various reaction pathways of H with Si(001), using large model clusters of the surface. We obtain reaction energies and energy b…
First-principles studies of kinetics in epitaxial growth of III-V semiconductors
P. Kratzer, E. Penev, M. Scheffler
We demonstrate how first-principles calculations using density-functional theory (DFT) can be applied to gain insight into the molecular processes that rule the physics of material…
The role of electronic correlation in the Si(100) reconstruction: a quantum Monte Carlo study
Sorcha B. Healy, Claudia Filippi, P. Kratzer +2
Recent low-temperature scanning tunneling experiments have challenged the generally accepted picture of buckled silicon dimers as the ground state reconstruction of the Si(100) sur…