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  • Articles: DFG German National Licenses  (196)
  • 2000-2004  (84)
  • 1990-1994  (111)
  • 1960-1964  (1)
  • 1
    Electronic Resource
    Electronic Resource
    Implementation and refinement of the modified-conductorlike screening quantum mechanical solvation model at the MP2 level (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7511-7518 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: A modified conductorlike screening continuum solvation model, implemented in the quantum chemistry program GAMESS, has been extended to second order perturbation theory (MP2). Two possible schemes have been considered: (a) the calculation of the MP2 energy using the solvated Hartree–Fock (HF) orbitals, and (b) the implementation of a double-iterative procedure where the HF density is updated with respect to the MP2 surface charges. The influence of the self-consistency of the surface charge distribution with respect to the MP2 density has been analyzed for a small dataset of 21 neutral molecules and 13 ions. In addition, the details of the distribution of surface charge density (σ profiles) and the effects of electron correlation on the accuracy of such distributions is analyzed in terms of the overall concept of deviation of continuum models from dielectric theory, leading to insights into higher order models. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1313789
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  • 2
    Electronic Resource
    Electronic Resource
    Ground state gas and solution phase conformational dynamics of polar processes: Furfural systems (2000)
    College Park, Md. : American Institute of Physics (AIP)
    The Journal of Chemical Physics 113 (2000), S. 7519-7529 
    Details
    ISSN: 1089-7690
    Source: AIP Digital Archive
    Topics: Physics , Chemistry and Pharmacology
    Notes: The conductorlike continuum solvation model, modified for ab initio in the quantum chemistry program GAMESS, implemented at the Møller–Plesset Order 2 (MP2) level of theory has been applied to a group of push–pull pyrrole systems to illustrate the effects of donor/acceptor and solvation on the stability and energetics of such systems. The most accurate theoretical gas and solution phase data to date has been presented for the parent furan-2-carbaldehyde (furfural) system, and predictions made for three additional analogues, thiophene-2-carbaldehyde, pyrrole2-carbaldehyde, and, cyclopentadiene-1-carbaldehyde. Solvent effects on internal rotational barriers in all systems were evaluated over six different values of dielectric, using the new method. Calculated electrostatic energies are shown to be highly sensitive to level of theory incorporated. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1313790
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  • 3
    Electronic Resource
    Electronic Resource
    Comparison of Density Functional and MP2 Calculations on the Water Monomer and Dimer (1994)
    s.l. : American Chemical Society
    The @journal of physical chemistry 〈Washington, DC〉 98 (1994), S. 10089-10094 
    Details
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/j100091a024
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  • 4
    Electronic Resource
    Electronic Resource
    A Monte Carlo study of hot electron injection and interface state generation model for silicon metal-oxide-semiconductor field-effect transistors (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 5087-5094 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: This paper describes a model which can predict the quantity and lateral distribution of hot-electron-induced interface states in Si metal-oxide-semiconductor field-effect transistors (MOSFETs). The results are obtained using an advanced Monte Carlo method, which incorporates two lowest conduction energy bands from pseudopotential calculations, coupled with an interface state generation model. The coupled model simulates transport-induced hot electron emission from Si into SiO2 and the subsequent generation of interface states in MOSFETs operating under realistic high-voltage stress conditions. The calculations explore the sensitivity of the channel electron energy distribution to various Monte Carlo parameters, such as impact ionization coefficients, self-consistent electron-electron interactions, and surface scattering. Within the validity of our treatments of these physical phenomena, it is shown that while the effects of Monte Carlo parameters on the energy distribution can result in uncertainties in the net interface state generation, quantitative studies may be allowed by using scaling principles. The interface state distribution obtained from the model agrees with experimental data from charge pumping measurements. The model also predicts that the interface state generation extends spatially beyond the range which is accessible by the charge pumping measurements.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.355752
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  • 5
    Electronic Resource
    Electronic Resource
    Quantized acoustic phonon modes in quantum wires and quantum dots (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 76 (1994), S. 4670-4675 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Acoustic phonon modes in isotropic cubic media are derived for a number of quantum-wire and quantum-dot geometries of significant interest in nanoelectronics and optoelectronics. In each case, the mode amplitude is determined by requiring that the mode energy be given by that of the properly quantized phonon. For the case of cylindrical quantum wires and quantum dots with rectangular faces, the Hamiltonians for the deformation potential interactions are derived. These quantized acoustic modes and the associated deformation potential Hamiltonians provide a basis for modeling carrier-acoustic-phonon interactions in a variety of mesoscopic devices. Our new results supplement previous treatments of related piezoelectric effects in cylindrical quantum wires.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.357305
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  • 6
    Electronic Resource
    Electronic Resource
    Theoretical calculation of longitudinal-optical-phonon lifetime in GaAs (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 76 (1994), S. 3905-3907 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The anharmonic decay of longitudinal-optical (LO) phonons in zinc-blende semiconductors has been studied. Based on an approach in which the anharmonic crystal potential is estimated using the theory of elasticity, the lifetime of LO phonons via emission of two acoustic phonons is calculated as a function of lattice temperature and phonon wave vector. Application of this model to bulk GaAs shows an excellent agreement with available experimental data. Since the parameters employed in the model can be obtained experimentally, the approach provides a useful tool to investigate LO-phonon lifetimes in semiconductors.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.358498
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    Paper (German National Licenses)
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  • 7
    Electronic Resource
    Electronic Resource
    Magnetic properties behaviors in Fe88Zr7B4Cu1 nanocrystalline alloy prepared by different postanneal cooling rates : 38th Annual Conference on Magnetism and Magnetic Materials (1994)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 75 (1994), S. 6943-6945 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Effects of cooling rate after annealing on the soft magnetic properties were investigated for an Fe88Zr7B4Cu1 alloy with nanoscale grain structure, which was prepared by melt quenching. As the cooling rate increased, the effective permeability improved and the remanence ratio, which indicates the orientation of magnetic anisotropy (degree of pair ordering), decreased. The increase of permeability and decrease of remanence ratio were considered to result from the suppression of the induced magnetic anisotropy. Furthermore, the variation of disaccommodation behaviors with cooling rate was investigated in the Fe88Zr7B4Cu1 nanocrystalline alloy. It was found that the value of D (intensity of disaccommodation) was a little higher for the samples obtained from the high cooling rate than that for the low cooling rate. This result can be explained by domain structure stabilization due to local induced magnetic anisotropy.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.356789
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  • 8
    Electronic Resource
    Electronic Resource
    Quantized vibrational modes of nanospheres and nanotubes in the elastic continuum model (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 5107-5111 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: The properties of nanoscale spheres and tubes are of recent interest due to the discovery of the fullerene molecule and the carbon nanotube. These carbon structures can be modeled as nanoscale spherical or cylindrical shells. In this article, these nanostructures are treated in the thin shell approximation with the elastic properties taken to be those of the graphene sheet. A quantization prescription is applied to the classical elastic modes to facilitate the first calculations of the quantum-mechanical normalizations of selected modes. These modes are shown to be amenable to the study of electron-phonon interactions. Indeed, electron-phonon interaction Hamiltonians are derived. Moreover, it is shown for such a tube of finite length that the electron-phonon interaction strength depends on the axial position. As a special case it is shown that the dispersion relation for the clamped tube depends on the length of the tube. In this article we consider both the vibrational frequencies and the mode quantization for both spherical shell and the nanotube using realistic material parameters. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1356429
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  • 9
    Electronic Resource
    Electronic Resource
    Interlayer coupling field in spin valves with CoFe/Ru/CoFe/FeMn synthetic antiferromagnets (invited) (2001)
    [S.l.] : American Institute of Physics (AIP)
    Journal of Applied Physics 89 (2001), S. 7612-7615 
    Details
    ISSN: 1089-7550
    Source: AIP Digital Archive
    Topics: Physics
    Notes: Top synthetic spin valves with structure Ta/NiFe/CoFe/Cu/CoFe(P1)/Ru/CoFe(P2)/FeMn/Ta on Si (100) substrate with natural oxide were prepared by dc magnetron sputtering system. We have changed only the thickness of the free layer and the thickness difference (P1−P2) in the two ferromagnetic layers separated by Ru, and investigated the effect of magnetic film thickness on the interlayer coupling field in a spin valve with a synthetic antiferromagnet. As the free layer thickness decreased from 70 to 20 Å, the interlayer coupling field was increased due to the magnetostatic coupling (orange peel coupling). In the case of the thickness difference in the pinned layers, the interlayer coupling field agreed with the modified Néel model suggested in the top synthetic spin valve structures. However, in the case of tP1=tP2, and tP1=tP2+5 Å, it was found that the interlayer coupling field could not be explained by the modified Néel model. The deviation of the modified Néel model at the dip zone could be due to the large canting of the pinned layers, which depend on applied field and different thickness in synthetic antiferromagnetic structure. The dependence of Cu thickness on the interlayer coupling field was investigated and 10 Oe of the interlayer coupling field was obtained when the Cu thickness is 32 Å. © 2001 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1361056
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  • 10
    Electronic Resource
    Electronic Resource
    Discharge characteristics of a long pulse ion source for the Korea Superconducting Tokamak Advanced Research neutral beam system : The 8th international conference on ion sources (2000)
    [S.l.] : American Institute of Physics (AIP)
    Review of Scientific Instruments 71 (2000), S. 1140-1143 
    Details
    ISSN: 1089-7623
    Source: AIP Digital Archive
    Topics: Physics , Electrical Engineering, Measurement and Control Technology
    Notes: The discharge characteristics of a prototype ion source for the Korea Superconducting Tokamak Advanced Research neutral beam system, which has been developed to meet the specification of 120 keV and 65 A beam during 300 s, were investigated. The relationships between the operation conditions, such as the filament current, the arc current (up to 1200 A), the pressure of the ion source, and the measured plasma parameters were studied, and the possibility of steady-state operation was checked. Langmuir probes were used in measuring the plasma parameters and the density distributions. The hydrogen ion density was 2.0×1011 cm−3, the electron temperature was lower than 5 eV, and the plasma uniformity around the bucket was within 30% in the optimum operation conditions. © 2000 American Institute of Physics.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1063/1.1150409
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