15 research outputs found
The effects of interface morphology on Schottky barrier heights: a case study on Al/GaAs(001)
The problem of Fermi-level pinning at semiconductor-metal contacts is
readdressed starting from first-principles calculations for Al/GaAs. We give
quantitative evidence that the Schottky barrier height is very little affected
by any structural distortions on the metal side---including elongations of the
metal-semiconductor bond (i.e. interface strain)---whereas it strongly depends
on the interface structure on the semiconductor side. A rationale for these
findings is given in terms of the interface dipole generated by the ionic
effective charges.Comment: 5 pages, latex file, 2 postscript figures automatically include
Thermal Density Functional Theory in Context
This chapter introduces thermal density functional theory, starting from the
ground-state theory and assuming a background in quantum mechanics and
statistical mechanics. We review the foundations of density functional theory
(DFT) by illustrating some of its key reformulations. The basics of DFT for
thermal ensembles are explained in this context, as are tools useful for
analysis and development of approximations. We close by discussing some key
ideas relating thermal DFT and the ground state. This review emphasizes thermal
DFT's strengths as a consistent and general framework.Comment: Submitted to Spring Verlag as chapter in "Computational Challenges in
Warm Dense Matter", F. Graziani et al. ed
Schottky barrier heights at polar metal/semiconductor interfaces
Using a first-principle pseudopotential approach, we have investigated the
Schottky barrier heights of abrupt Al/Ge, Al/GaAs, Al/AlAs, and Al/ZnSe (100)
junctions, and their dependence on the semiconductor chemical composition and
surface termination. A model based on linear-response theory is developed,
which provides a simple, yet accurate description of the barrier-height
variations with the chemical composition of the semiconductor. The larger
barrier values found for the anion- than for the cation-terminated surfaces are
explained in terms of the screened charge of the polar semiconductor surface
and its image charge at the metal surface. Atomic scale computations show how
the classical image charge concept, valid for charges placed at large distances
from the metal, extends to distances shorter than the decay length of the
metal-induced-gap states.Comment: REVTeX 4, 11 pages, 6 EPS figure
Linear and Second-order Optical Response of the III-V Mono-layer Superlattices
We report the first fully self-consistent calculations of the nonlinear
optical properties of superlattices. The materials investigated are mono-layer
superlattices with GaP grown on the the top of InP, AlP and GaAs (110)
substrates. We use the full-potential linearized augmented plane wave method
within the generalized gradient approximation to obtain the frequency dependent
dielectric tensor and the second-harmonic-generation susceptibility. The effect
of lattice relaxations on the linear optical properties are studied. Our
calculations show that the major anisotropy in the optical properties is the
result of strain in GaP. This anisotropy is maximum for the superlattice with
maximum lattice mismatch between the constituent materials. In order to
differentiate the superlattice features from the bulk-like transitions an
improvement over the existing effective medium model is proposed. The
superlattice features are found to be more pronounced for the second-order than
the linear optical response indicating the need for full supercell calculations
in determining the correct second-order response.Comment: 9 pages, 4 figures, submitted to Phy. Rev.
BAs and boride III-V alloys
Boron arsenide, the typically-ignored member of the III-V arsenide series
BAs-AlAs-GaAs-InAs is found to resemble silicon electronically: its Gamma
conduction band minimum is p-like (Gamma_15), not s-like (Gamma_1c), it has an
X_1c-like indirect band gap, and its bond charge is distributed almost equally
on the two atoms in the unit cell, exhibiting nearly perfect covalency. The
reasons for these are tracked down to the anomalously low atomic p orbital
energy in the boron and to the unusually strong s-s repulsion in BAs relative
to most other III-V compounds. We find unexpected valence band offsets of BAs
with respect to GaAs and AlAs. The valence band maximum (VBM) of BAs is
significantly higher than that of AlAs, despite the much smaller bond length of
BAs, and the VBM of GaAs is only slightly higher than in BAs. These effects
result from the unusually strong mixing of the cation and anion states at the
VBM. For the BAs-GaAs alloys, we find (i) a relatively small (~3.5 eV) and
composition-independent band gap bowing. This means that while addition of
small amounts of nitrogen to GaAs lowers the gap, addition of small amounts of
boron to GaAs raises the gap (ii) boron ``semi-localized'' states in the
conduction band (similar to those in GaN-GaAs alloys), and (iii) bulk mixing
enthalpies which are smaller than in GaN-GaAs alloys. The unique features of
boride III-V alloys offer new opportunities in band gap engineering.Comment: 18 pages, 14 figures, 6 tables, 61 references. Accepted for
publication in Phys. Rev. B. Scheduled to appear Oct. 15 200
ALUMINUM AT T ≈ TF : THEORY OF THE DYNAMICALLY COMPRESSED METALLIC STATE
Nous rendons compte ici d'une méthode de calcul de l'équation d'état et des courbes Hugoniot des métaux simples sous haute compression, à la fois dynamique et statique. La méthode est fondée sur l'observation que les énergies libres de Helmholtz des phases isochoriques solide et liquide diffèrent surtout par leurs composantes entropiques respectives. Par conséquent, nous utilisons une théorie pseudopotentielle au second ordre pour calculer les fonctions thermodynamiques du métal simple par une méthode variationnelle qui traite la phase solide, à des fins structurelles, comme un liquide supra-refroidi. Dans le cas de l'aluminium, nous avons examiné des compressions de volume de l'ordre de V/V0≈1/3, correspondant aux valeurs atteintes dans de récentes mesures de choc nucléaire. Les températures associées sont dans les environs de TF et de telles conditions requièrent que l'on tienne pleinement compte de la dépendance en température de l'énergie du gaz d'électrons et de la fonction diélectrique.This work reports a method for calculating the equation of state and Hugoniot curves of simple metals under high compression, both dynamic and static. The method is hased on the observation that the Helmholtz free energies of isochoric solid and liquid phases differ mainly in their respective entropic components. Accordingly, we use second order pseudopotential theory to calculate the thermodynamic functions of the simple metal by a variational method that treats the solid phase, for structural purposes, as a supercooled liquid. In the case of aluminum, we have considered volume compressions in the range V/V0≈1/3 which correspond to values reached in recent nuclear shock measurements. Associated temperatures are in the neighborhood of TF and such conditions require that the temperature dependence of the electron gas energy and dielectric function be fully taken into account