The Experts below are selected from a list of 279 Experts worldwide ranked by ideXlab platform

Xiaohui Wang - One of the best experts on this subject based on the ideXlab platform.

  • Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation
    Journal of Physical Chemistry C, 2018
    Co-Authors: Tao Hu, Minmin Hu, Wu Li, Bo Gao, Xiaohui Wang
    Abstract:

    Functionalized MXenes hold promises in a variety of applications in which the dispensable functional groups are mixed. The functionalization is spontaneously realized through competitive adsorption of active species on the MX matrix during the acid etching process of MAX phases. Nevertheless, the knowledge of proportion and distribution of functional groups on MXenes, i.e., Surface structures, is still limited. By high-throughput computation Screening, ground-state stable structures of four kinds of typical MXenes—Ti2CTx, Ti3C2Tx, Nb2CTx, and Nb4C3Tx (T = O, F, and OH)—with mixed functional group compositions are figured out for the first time. The multicomponent functional group patterns definitely demonstrate an obvious feature of spatial mixing at a given component. However, the heterogeneous structure has a near linear dependence on the functional group components in terms of free energy. Most functionalized MXenes are dynamically stable except for Nb2CF2 and Nb2C(OH)2 due to their competing displaciv...

  • Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation C
    The Journal of Physical Chemistry, 2018
    Co-Authors: Bo Gao, Xiaohui Wang
    Abstract:

    Functionalized MXenes hold promises in a variety of applications in which the dispensable functional groups are mixed. The functionalization is spontaneously realized through competitive adsorption of active species on the MX matrix during the acid etching process of MAX phases. Nevertheless, the knowledge of proportion and distribution of functional groups on MXenes, i.e., Surface structures, is still limited. By high-throughput computation Screening, ground-state stable structures of four kinds of typical MXenes—Ti₂CTₓ, Ti₃C₂Tₓ, Nb₂CTₓ, and Nb₄C₃Tₓ (T = O, F, and OH)—with mixed functional group compositions are figured out for the first time. The multicomponent functional group patterns definitely demonstrate an obvious feature of spatial mixing at a given component. However, the heterogeneous structure has a near linear dependence on the functional group components in terms of free energy. Most functionalized MXenes are dynamically stable except for Nb₂CF₂ and Nb₂C(OH)₂ due to their competing displacive counterparts. Last but not least, Raman spectra of the four kinds of MXenes confirm the predicted stable Surface structures of MXenes. This study provides a clear fundamental basis for understanding the Surface structures of MXenes.

Ph. Hofmann - One of the best experts on this subject based on the ideXlab platform.

  • Strong spin-orbit splitting on bi Surfaces.
    Physical review letters, 2004
    Co-Authors: Yuri M. Koroteev, Gustav Bihlmayer, J. E. Gayone, Eugene V. Chulkov, Stefan Blügel, Pedro M. Echenique, Ph. Hofmann
    Abstract:

    Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the Surface-state bands on low-index Surfaces of Bi. The dispersion of the states and the corresponding Fermi Surfaces are profoundly modified in the whole Surface Brillouin zone. We discuss the implications of these findings with respect to a proposed Surface charge density wave on Bi(111) as well as to the Surface Screening, Surface spin-density waves, electron (hole) dynamics in Surface states, and to possible applications to the spintronics.

  • Ubiquitous strong spin-orbit splitting on Bi Surfaces
    arXiv: Other Condensed Matter, 2004
    Co-Authors: Yuri M. Koroteev, Gustav Bihlmayer, J. E. Gayone, Eugene V. Chulkov, Pedro M. Echenique, S. Bluegel, Ph. Hofmann
    Abstract:

    Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the Surface state bands on low-index Surfaces of Bi. The dispersion of the states and the corresponding Fermi Surfaces are profoundly modified in the whole Surface Brillouin zone. We discuss the implications of these findings with respect to a proposed Surface charge density wave on Bi(111) as well as to the Surface Screening, Surface spin-density waves, electron (hole) dynamics in Surface states, and to possible applications to the spintronics.

Bo Gao - One of the best experts on this subject based on the ideXlab platform.

  • Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation
    Journal of Physical Chemistry C, 2018
    Co-Authors: Tao Hu, Minmin Hu, Wu Li, Bo Gao, Xiaohui Wang
    Abstract:

    Functionalized MXenes hold promises in a variety of applications in which the dispensable functional groups are mixed. The functionalization is spontaneously realized through competitive adsorption of active species on the MX matrix during the acid etching process of MAX phases. Nevertheless, the knowledge of proportion and distribution of functional groups on MXenes, i.e., Surface structures, is still limited. By high-throughput computation Screening, ground-state stable structures of four kinds of typical MXenes—Ti2CTx, Ti3C2Tx, Nb2CTx, and Nb4C3Tx (T = O, F, and OH)—with mixed functional group compositions are figured out for the first time. The multicomponent functional group patterns definitely demonstrate an obvious feature of spatial mixing at a given component. However, the heterogeneous structure has a near linear dependence on the functional group components in terms of free energy. Most functionalized MXenes are dynamically stable except for Nb2CF2 and Nb2C(OH)2 due to their competing displaciv...

  • Screening Surface Structure of MXenes by High-Throughput Computation and Vibrational Spectroscopic Confirmation C
    The Journal of Physical Chemistry, 2018
    Co-Authors: Bo Gao, Xiaohui Wang
    Abstract:

    Functionalized MXenes hold promises in a variety of applications in which the dispensable functional groups are mixed. The functionalization is spontaneously realized through competitive adsorption of active species on the MX matrix during the acid etching process of MAX phases. Nevertheless, the knowledge of proportion and distribution of functional groups on MXenes, i.e., Surface structures, is still limited. By high-throughput computation Screening, ground-state stable structures of four kinds of typical MXenes—Ti₂CTₓ, Ti₃C₂Tₓ, Nb₂CTₓ, and Nb₄C₃Tₓ (T = O, F, and OH)—with mixed functional group compositions are figured out for the first time. The multicomponent functional group patterns definitely demonstrate an obvious feature of spatial mixing at a given component. However, the heterogeneous structure has a near linear dependence on the functional group components in terms of free energy. Most functionalized MXenes are dynamically stable except for Nb₂CF₂ and Nb₂C(OH)₂ due to their competing displacive counterparts. Last but not least, Raman spectra of the four kinds of MXenes confirm the predicted stable Surface structures of MXenes. This study provides a clear fundamental basis for understanding the Surface structures of MXenes.

Yuri M. Koroteev - One of the best experts on this subject based on the ideXlab platform.

  • Strong spin-orbit splitting on bi Surfaces.
    Physical review letters, 2004
    Co-Authors: Yuri M. Koroteev, Gustav Bihlmayer, J. E. Gayone, Eugene V. Chulkov, Stefan Blügel, Pedro M. Echenique, Ph. Hofmann
    Abstract:

    Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the Surface-state bands on low-index Surfaces of Bi. The dispersion of the states and the corresponding Fermi Surfaces are profoundly modified in the whole Surface Brillouin zone. We discuss the implications of these findings with respect to a proposed Surface charge density wave on Bi(111) as well as to the Surface Screening, Surface spin-density waves, electron (hole) dynamics in Surface states, and to possible applications to the spintronics.

  • Ubiquitous strong spin-orbit splitting on Bi Surfaces
    arXiv: Other Condensed Matter, 2004
    Co-Authors: Yuri M. Koroteev, Gustav Bihlmayer, J. E. Gayone, Eugene V. Chulkov, Pedro M. Echenique, S. Bluegel, Ph. Hofmann
    Abstract:

    Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the Surface state bands on low-index Surfaces of Bi. The dispersion of the states and the corresponding Fermi Surfaces are profoundly modified in the whole Surface Brillouin zone. We discuss the implications of these findings with respect to a proposed Surface charge density wave on Bi(111) as well as to the Surface Screening, Surface spin-density waves, electron (hole) dynamics in Surface states, and to possible applications to the spintronics.

Gustav Bihlmayer - One of the best experts on this subject based on the ideXlab platform.

  • Strong spin-orbit splitting on bi Surfaces.
    Physical review letters, 2004
    Co-Authors: Yuri M. Koroteev, Gustav Bihlmayer, J. E. Gayone, Eugene V. Chulkov, Stefan Blügel, Pedro M. Echenique, Ph. Hofmann
    Abstract:

    Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the Surface-state bands on low-index Surfaces of Bi. The dispersion of the states and the corresponding Fermi Surfaces are profoundly modified in the whole Surface Brillouin zone. We discuss the implications of these findings with respect to a proposed Surface charge density wave on Bi(111) as well as to the Surface Screening, Surface spin-density waves, electron (hole) dynamics in Surface states, and to possible applications to the spintronics.

  • Ubiquitous strong spin-orbit splitting on Bi Surfaces
    arXiv: Other Condensed Matter, 2004
    Co-Authors: Yuri M. Koroteev, Gustav Bihlmayer, J. E. Gayone, Eugene V. Chulkov, Pedro M. Echenique, S. Bluegel, Ph. Hofmann
    Abstract:

    Using first-principles calculations and angle-resolved photoemission, we show that the spin-orbit interaction leads to a strong splitting of the Surface state bands on low-index Surfaces of Bi. The dispersion of the states and the corresponding Fermi Surfaces are profoundly modified in the whole Surface Brillouin zone. We discuss the implications of these findings with respect to a proposed Surface charge density wave on Bi(111) as well as to the Surface Screening, Surface spin-density waves, electron (hole) dynamics in Surface states, and to possible applications to the spintronics.