Abstract
The electronic state of Li{sub 2}O surface will be modified by absorption and/or desorption of chemically-active species, such as H{sub 2} and H{sub 2}O. The reactions induced by these species will involve some point defects in the solid. Whereas the high temperature Kelvin probe has proven to be quite effective in obtaining information on the surface reactions between gas and solid, an attempt is being made to incorporate numerical calculation to obtain further information which may not be easily done by experiments. The code employed in the present study is `CRYSTAL`, which employs a self-consistent-field Hartree-Fock method. As a preliminary study, we tried to calculate the change of Fermi Energy as a function of the density of oxygen vacancy. The results revealed that the greater the density of oxygen vacancy, the larger the Fermi Energy of Li{sub 2}O, which was consistent with the experimental results obtained by high temperature Kelvin probe. (author)
Citation Formats
Matsuura, Fumio, Suzuki, Atsushi, Yamaguchi, Kenji, and Yamawaki, M.
Study on the surface electronic properties of Li-containing solids.
Japan: N. p.,
1998.
Web.
Matsuura, Fumio, Suzuki, Atsushi, Yamaguchi, Kenji, & Yamawaki, M.
Study on the surface electronic properties of Li-containing solids.
Japan.
Matsuura, Fumio, Suzuki, Atsushi, Yamaguchi, Kenji, and Yamawaki, M.
1998.
"Study on the surface electronic properties of Li-containing solids."
Japan.
@misc{etde_300364,
title = {Study on the surface electronic properties of Li-containing solids}
author = {Matsuura, Fumio, Suzuki, Atsushi, Yamaguchi, Kenji, and Yamawaki, M}
abstractNote = {The electronic state of Li{sub 2}O surface will be modified by absorption and/or desorption of chemically-active species, such as H{sub 2} and H{sub 2}O. The reactions induced by these species will involve some point defects in the solid. Whereas the high temperature Kelvin probe has proven to be quite effective in obtaining information on the surface reactions between gas and solid, an attempt is being made to incorporate numerical calculation to obtain further information which may not be easily done by experiments. The code employed in the present study is `CRYSTAL`, which employs a self-consistent-field Hartree-Fock method. As a preliminary study, we tried to calculate the change of Fermi Energy as a function of the density of oxygen vacancy. The results revealed that the greater the density of oxygen vacancy, the larger the Fermi Energy of Li{sub 2}O, which was consistent with the experimental results obtained by high temperature Kelvin probe. (author)}
place = {Japan}
year = {1998}
month = {Mar}
}
title = {Study on the surface electronic properties of Li-containing solids}
author = {Matsuura, Fumio, Suzuki, Atsushi, Yamaguchi, Kenji, and Yamawaki, M}
abstractNote = {The electronic state of Li{sub 2}O surface will be modified by absorption and/or desorption of chemically-active species, such as H{sub 2} and H{sub 2}O. The reactions induced by these species will involve some point defects in the solid. Whereas the high temperature Kelvin probe has proven to be quite effective in obtaining information on the surface reactions between gas and solid, an attempt is being made to incorporate numerical calculation to obtain further information which may not be easily done by experiments. The code employed in the present study is `CRYSTAL`, which employs a self-consistent-field Hartree-Fock method. As a preliminary study, we tried to calculate the change of Fermi Energy as a function of the density of oxygen vacancy. The results revealed that the greater the density of oxygen vacancy, the larger the Fermi Energy of Li{sub 2}O, which was consistent with the experimental results obtained by high temperature Kelvin probe. (author)}
place = {Japan}
year = {1998}
month = {Mar}
}