Ab initio calculation of intrinsic spin Hall conductivity of Pd and Au
نویسندگان
چکیده
منابع مشابه
Ab initio calculation of the intrinsic spin Hall effect in semiconductors.
Relativistic band theoretical calculations reveal that intrinsic spin Hall conductivity in hole-doped archetypical semiconductors Ge, GaAs, and AlAs is large [approximately 100(planck/e)(Omega cm)(-1)], showing the possibility of a spin Hall effect beyond the four-band Luttinger Hamiltonian. The calculated orbital-angular-momentum (orbital) Hall conductivity is one order of magnitude smaller, i...
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Xinjie Wang,1 Jonathan R. Yates,2,3 Ivo Souza,2,3 and David Vanderbilt1 1Department of Physics and Astronomy, Rutgers University, Piscataway, New Jersey 08854-8019, USA 2Department of Physics, University of California, Berkeley, California 94720, USA 3Materials Science Division, Lawrence Berkeley National Laboratory, Berkeley, California 94720, USA Received 10 August 2006; published 21 November...
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An interaction potential at different orientation for the CH4 and CO2 complex was derived at theB3LYP level of theory and 6-31+G* basis sets. The potential energy surface was computed on somemolecular geometries. The complete basis set limit of the interaction energies were fitted to wellknownanalytical functions. To determine the second virial coefficients B, U(r) is used to obtain themodel’s ...
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Nonresonant inelastic electron and X-ray scattering cross sections for bound-to-bound transitions in atoms and molecules are calculated directly from ab initio electronic wavefunctions. The approach exploits analytical integrals of Gaussian-type functions over the scattering operator, which leads to accurate and efficient calculations. The results are validated by comparison to analytical cross...
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ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2009
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.3054362