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A Spin-Polarized Scheme For Obtaining Quasi-Particle Energies Within The Density Functional Theory, B. Barbiellini, A. Bansil
A Spin-Polarized Scheme For Obtaining Quasi-Particle Energies Within The Density Functional Theory, B. Barbiellini, A. Bansil
Bernardo Barbiellini
We discuss an efficient scheme for obtaining spin-polarized quasi-particle excitation energies within the general framework of the density functional theory (DFT). Our approach is to correct the DFT eigenvalues via the electrostatic energy of a majority or minority spin electron resulting from its interaction with the associated exchange and correlation holes by using appropriate spin-resolved pair correlation functions. A version of the method for treating systems with localized orbitals, including the case of partially filled metallic bands, is considered. Illustrative results on Cu are presented.
Direct Observation Of Localization Of The Minority-Spin-Band Electrons In Magnetite Below The Verwey Temperature, Hisao Kobayashi, Toshihiro Nagao, Masayoshi Itou, Sakae Todo, Bernardo Barbiellini, Peter E. Mijnarends, Arun Bansil, Nobuhiko Sakai
Direct Observation Of Localization Of The Minority-Spin-Band Electrons In Magnetite Below The Verwey Temperature, Hisao Kobayashi, Toshihiro Nagao, Masayoshi Itou, Sakae Todo, Bernardo Barbiellini, Peter E. Mijnarends, Arun Bansil, Nobuhiko Sakai
Bernardo Barbiellini
Two-dimensional spin-uncompensated momentum density distributions, $\rho_{\rm s}^{2D}({\bf p})$s, were reconstructed in magnetite at 12K and 300K from several measured directional magnetic Compton profiles. Mechanical de-twinning was used to overcome severe twinning in the single crystal sample below the Verwey transition. The reconstructed $\rho_{\rm s}^{2D}({\bf p})$ in the first Brillouin zone changes from being negative at 300 K to positive at 12 K. This result provides the first clear evidence that electrons with low momenta in the minority spin bands in magnetite are localized below the Verwey transition temperature.
Compton Scattering Beyond The Impulse Approximation, I. G. Kaplan, B. Barbiellini, A. Bansil
Compton Scattering Beyond The Impulse Approximation, I. G. Kaplan, B. Barbiellini, A. Bansil
Bernardo Barbiellini
We treat the non-relativistic Compton scattering process in which an incoming photon scatters from an N-electron many-body state to yield an outgoing photon and a recoil electron, without invoking the commonly used frameworks of either the impulse approximation (IA) or the independent particle model (IPM). An expression for the associated triple differential scattering cross section is obtained in terms of Dyson orbitals, which give the overlap amplitudes between the N-electron initial state and the (N-1) electron singly ionized quantum states of the target. We show how in the high energy transfer regime, one can recover from our general formalism the …