Friedhelm Bechstedt

Bio: Friedhelm Bechstedt is an academic researcher from University of Jena. The author has contributed to research in topics: Ab initio & Density functional theory. The author has an hindex of 82, co-authored 687 publications receiving 26044 citations. Previous affiliations of Friedhelm Bechstedt include Stanford University & University of California, Berkeley.

Linear optical properties in the projector-augmented wave methodology

Abstract: In this work we derive closed expressions for the head of the frequency-dependent microscopic polarizability matrix in the projector-augmented wave (PAW) methodology. Contrary to previous applications, the longitudinal expression is utilized, resulting in dielectric properties that are largely independent of the applied potentials. The improved accuracy of the present approach is demonstrated by comparing the longitudinal and transversal expressions of the polarizability matrix for a number of cubic semiconductors and one insulator, i.e., Si, SiC, AlP, GaAs, and diamond (C), respectively. The methodology is readily extendable to more complicated nonlocal Hamiltonians or to the calculation of the macroscopic dielectric matrix including local field effects in the random phase or density functional approximation, which is demonstrated for the previously mentioned model systems. Furthermore, density functional perturbation theory is extended to the PAW method, and the respective results are compared to those obtained by summation over the conduction band states.

Absorption and Emission of Hexagonal InN. Evidence of Narrow Fundamental Band Gap.

Abstract: (a) Ioffe Physico-Technical Institute, Russian Academy of Science, Polytekhnicheskaya 26, 194021 St. Petersburg, Russia (b) Institut für Festkörpertheorie and Theoretische Optik, Friedrich-Schiller-Universität Jena, Max-Wien-Platz 1, D-07743 Jena, Germany (c) Department of Electronics and Information Science, Kyoto Institute of Technology, Matsugasaki, Sakyo-ku, Kyoto 606-8585, Japan (d) Institute of Solid State and Semiconductor Physics, Belarus Academy of Sciences, Brovki 17, 220072 Minsk, Belarus (e) LfI, University of Hannover, Schneiderberg 32, D-30167 Hannover, Germany

Semiempirical van der Waals correction to the density functional description of solids and molecular structures

Abstract: The influence of a simple semiempirical van der Waals (vdW) correction on the description of dispersive, covalent, and ionic bonds within density functional theory is studied. The correction is based on the asymptotic London form of dispersive forces and a damping function for each pair of atoms. It thus depends solely on the properties of the two atoms irrespective of their environment and is numerically very efficient. The correction is tested in comparison with results obtained using the generalized gradient approximation or the local density approximation for exchange and correlation. The results are also compared with reference values from experiment or quantum chemistry methods. In order to probe the universality and transferability of the semiempirical vdW correction, a range of solids and molecular systems with covalent, heteropolar, and vdW bonds are studied.

Quasiparticle band structure based on a generalized Kohn-Sham scheme

Abstract: We present a comparative full-potential study of generalized Kohn-Sham (gKS) schemes with explicit focus on their suitability as starting point for the solution of the quasiparticle equation. We compare ${G}_{0}{W}_{0}$ quasiparticle band structures calculated upon local-density approximation (LDA), screened-exchange, HSE03, PBE0, and Hartree-Fock functionals for exchange and correlation (XC) for Si, InN, and ZnO. Furthermore, the HSE03 functional is studied and compared to the generalized gradient approximation (GGA) for 15 nonmetallic materials for its use as a starting point in the calculation of quasiparticle excitation energies. For this case, the effects of self-consistency in the $GW$ self-energy are also analyzed. It is shown that the use of a gKS scheme as a starting point for a perturbative quasiparticle correction can improve upon the deficiencies found for LDA or GGA starting points for compounds with shallow $d$ bands. For these solids, the order of the valence and conduction bands is often inverted using local or semilocal approximations for XC, which makes perturbative ${G}_{0}{W}_{0}$ calculations unreliable. The use of a gKS starting point allows for the calculation of fairly accurate band gaps even in these difficult cases, and generally single-shot ${G}_{0}{W}_{0}$ calculations following calculations using the HSE03 functional are very close to experiment.

Properties of strained wurtzite GaN and AlN: Ab initio studies

Abstract: The structural, dielectric, lattice-dynamical, and electronic properties of biaxially and uniaxially strained group-III nitrides are studied ab initio using a pseudopotential-plane-wave method. A linear-response approach to the density-functional theory is used to calculate the dielectric constants, the dynamical effective charges, and the phonon frequencies. For a given strain the atomic coordinates are determined from the equilibrium condition. The elastic properties of GaN and AlN are characterized in terms of ratios of the elastic stiffness constants, which allow for a critical comparison with literature data; unreliable ones are pointed out. Electronic as well as phonon deformation potentials and the respective strain and stress coefficients are determined. We show that the quasicubic approximation does not hold for the electronic interband deformation potentials of GaN but for those of AlN. Seeming discrepancies between experimental and theoretical results can be widely resolved using suitable parameters and correct stress-strain relations. We find that the stress obtained from biaxial-strain-induced shifts of the high-frequency E2 phonon or excitonic transitions should be higher than determined by other authors.

Fast parallel algorithms for short-range molecular dynamics

Abstract: Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Spintronics: Fundamentals and applications

Abstract: Spintronics, or spin electronics, involves the study of active control and manipulation of spin degrees of freedom in solid-state systems. This article reviews the current status of this subject, including both recent advances and well-established results. The primary focus is on the basic physical principles underlying the generation of carrier spin polarization, spin dynamics, and spin-polarized transport in semiconductors and metals. Spin transport differs from charge transport in that spin is a nonconserved quantity in solids due to spin-orbit and hyperfine coupling. The authors discuss in detail spin decoherence mechanisms in metals and semiconductors. Various theories of spin injection and spin-polarized transport are applied to hybrid structures relevant to spin-based devices and fundamental studies of materials properties. Experimental work is reviewed with the emphasis on projected applications, in which external electric and magnetic fields and illumination by light will be used to control spin and charge dynamics to create new functionalities not feasible or ineffective with conventional electronics.

Phonons and related crystal properties from density-functional perturbation theory

Abstract: This article reviews the current status of lattice-dynamical calculations in crystals, using density-functional perturbation theory, with emphasis on the plane-wave pseudopotential method. Several specialized topics are treated, including the implementation for metals, the calculation of the response to macroscopic electric fields and their relevance to long-wavelength vibrations in polar materials, the response to strain deformations, and higher-order responses. The success of this methodology is demonstrated with a number of applications existing in the literature.

Band parameters for III–V compound semiconductors and their alloys

Abstract: We present a comprehensive, up-to-date compilation of band parameters for the technologically important III–V zinc blende and wurtzite compound semiconductors: GaAs, GaSb, GaP, GaN, AlAs, AlSb, AlP, AlN, InAs, InSb, InP, and InN, along with their ternary and quaternary alloys. Based on a review of the existing literature, complete and consistent parameter sets are given for all materials. Emphasizing the quantities required for band structure calculations, we tabulate the direct and indirect energy gaps, spin-orbit, and crystal-field splittings, alloy bowing parameters, effective masses for electrons, heavy, light, and split-off holes, Luttinger parameters, interband momentum matrix elements, and deformation potentials, including temperature and alloy-composition dependences where available. Heterostructure band offsets are also given, on an absolute scale that allows any material to be aligned relative to any other.

Accurate molecular van der Waals interactions from ground-state electron density and free-atom reference data

Abstract: We present a parameter-free method for an accurate determination of long-range van der Waals interactions from mean-field electronic structure calculations. Our method relies on the summation of interatomic C6 coefficients, derived from the electron density of a molecule or solid and accurate reference data for the free atoms. The mean absolute error in the C6 coefficients is 5.5% when compared to accurate experimental values for 1225 intermolecular pairs, irrespective of the employed exchangecorrelation functional. We show that the effective atomic C6 coefficients depend strongly on the bonding environment of an atom in a molecule. Finally, we analyze the van der Waals radii and the damping function in the C6R � 6 correction method for density-functional theory calculations.