46 research outputs found
Reconstruction, rumpling, and Dirac states at the (001) surface of a topological crystalline insulator Pb1-xSnxSe
Equilibrium atomic configuration and electronic structure of the (001)
surface of IV-VI semiconductors PbTe, PbSe, SnTe and SnSe, is studied using the
density functional theory (DFT) methods. At surfaces of all those compounds,
the displacements of ions from their perfect lattice sites reveal two features
characteristic of the rock salt crystals. First, the ionic displacements occur
only along the direction perpendicular to the surface, and they exhibit the
rumpling effect, i.e., the vertical shifts of cations and anions differ.
Second, the interlayer spacing of the first few monolayers at the surface
oscillates. Our results are in good agreement with the previous X-ray
experimental data and theoretical results where available. They also are
consistent with the presence of two {110} mirror planes at the (001) surface of
the rock salt. One the other hand, experiments preformed for the topological
PbSn Se alloy indicate breaking of the mirror symmetry due to a
large 0.3 {\AA} relative displacement of the cation and anion sublattices at
the surface, which induces the opening of the gap of the Dirac cones. Our
results for PbSnSe including the simulated STM images, are in
contradiction with these findings, since surface reconstructions with broken
symmetry are never the ground state configurations. The impact of the
theoretically determined surface configurations and of the chemical disorder on
the surface states is analyzed.Comment: 9 pages, 11 figure
Mn Interstitial Diffusion in (Ga,Mn)As
We present a combined theoretical and experimental study of the ferromagnetic
semiconductor (Ga,Mn)As which explains the remarkably large changes observed on
low temperature annealing. Careful control of the annealing conditions allows
us to obtain samples with ferromagnetic transition temperatures up to 159 K. Ab
initio calculations, and resistivity measurements during annealing, show that
the observed changes are due to out-diffusion of Mn interstitials towards the
surface, governed by an energy barrier of about 0.7-0.8 eV. The Mn interstitial
is a double donor resulting in compensation of charge carriers and suppression
of ferromagnetism. Electric fields induced by high concentrations of
substitutional Mn acceptors have a significant effect on the diffusion.Comment: 5 pages, 4 figures, submitted to Physical Review Letter
Large Scale Electronic Structure Calculations with Multigrid Acceleration
We have developed a set of techniques for performing large scale ab initio
calculations using multigrid accelerations and a real-space grid as a basis.
The multigrid methods permit efficient calculations on ill-conditioned systems
with long length scales or high energy cutoffs. The technique has been applied
to systems containing up to 100 atoms, including a highly elongated diamond
cell, an isolated C molecule, and a 32-atom cell of GaN with the Ga
d-states in valence. The method is well suited for implementation on both
vector and massively parallel architectures.Comment: 4 pages, 1 postscript figur