Imperial College London

DrSergeiDudarev

Faculty of Natural SciencesDepartment of Physics

Visiting Professor
 
 
 
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Contact

 

+44 (0)1235 465 203s.dudarev

 
 
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Location

 

811Blackett LaboratorySouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

3 results found

Dudarev SL, Liu P, Andersson DA, Stanek CR, Ozaki T, Franchini Cet al., 2019, Parametrization of LSDA+U for noncollinear magnetic configurations: Multipolar magnetism in UO2, Physical Review Materials, Vol: 3

Journal article

Wells T, Horsfield A, Foulkes WMC, Dudarev Set al., 2019, The microscopic Einstein-de Haas effect, Journal of Chemical Physics, Vol: 150, ISSN: 0021-9606

The Einstein-de Haas (EdH) effect, where the spin angular momentum of electrons is transferred to the mechanical angular momentum of atoms, was established experimentally in 1915. While a semiclassical explanation of the effect exists, modern electronic structure methods have not yet been applied to model the phenomenon. In this paper, we investigate its microscopic origins by means of a noncollinear tight-binding model of an O2 dimer, which includes the effects of spin-orbit coupling, coupling to an external magnetic field, and vector Stoner exchange. By varying an external magnetic field in the presence of spin-orbit coupling, a torque can be generated on the dimer, validating the presence of the EdH effect. The avoided energy level crossings and the rate of change of magnetic field determine the evolution of the spin. We also find that the torque exerted on the nuclei by the electrons in a time-varying B field is not only due to the EdH effect. The other contributions arise from field-induced changes in the electronic orbital angular momentum and from the direct action of the Faraday electric field associated with the time-varying magnetic field.

Journal article

Coury MEA, Dudarev SL, Foulkes WMC, Horsfield AP, Ma P-W, Spencer JSet al., 2016, Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals, Physical Review B, Vol: 93, ISSN: 1550-235X

Hubbard-like Hamiltonians are widely used to describe on-site Coulomb interactions in magnetic and strongly-correlated solids, but there is much confusion in the literature about the form these Hamiltonians should take for shells of p and d orbitals. This paper derives the most general s,p, and d orbital Hubbard-like Hamiltonians consistent with the relevant symmetries, and presents them in ways convenient for practical calculations. We use the full configuration interaction method to study p and d orbital dimers and compare results obtained using the correct Hamiltonian and the collinear and vector Stoner Hamiltonians. The Stoner Hamiltonians can fail to describe properly the nature of the ground state, the time evolution of excited states, and the electronic heat capacity.

Journal article

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