Ab-Initio Studies of Electronic and Spectroscopic Properties of MgO, ZnO and CdO

被引：27

作者：

Schleife, A. ^{[1
,2
]}

Roedl, C. ^{[1
,2
]}

Fuchs, F. ^{[1
,2
]}

Furthmueller, J. ^{[1
,2
]}

Bechstedt, F. ^{[1
,2
]}

Jefferson, P. H. ^{[3
]}

Veal, T. D. ^{[3
]}

McConville, C. F. ^{[3
]}

Piper, L. F. J. ^{[4
]}

DeMasi, A. ^{[4
]}

Smith, K. E. ^{[4
]}

Loesch, H. ^{[5
]}

Goldhahn, R. ^{[5
]}

Cobet, C. ^{[6
]}

Zuniga-Perez, J. ^{[7
]}

Munoz-Sanjose, V. ^{[7
]}

机构：

[1] Univ Jena, Inst Festkorpertheorie & Opt, D-07743 Jena, Germany

[2] ETSF, D-07743 Jena, Germany

[3] Univ Warwick, Dept Phys, Coventry CV4 7AL, W Midlands, England

[4] Boston Univ, Dept Phys, Boston, MA 02215 USA

[5] Inst Phys, D-98693 Ilmenau, Germany

[6] Inst Analyt Sci, D-12489 Berlin, Germany

[7] Univ Valencia, Dept Fis Aplicada & Electromagnetismo, E-46100 Burjassot, Spain

来源：

JOURNAL OF THE KOREAN PHYSICAL SOCIETY | 2008年 / 53卷 / 05期

关键词：

Ab initio calculations; Density functional theory; II-VI semiconductors; Quasiparticles; Density of states; Excitons; X-ray emission; X-ray photoelectron spectroscopy; Dielectric function;

D O I：

10.3938/jkps.53.2811

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

We present ab-initio calculations of excited-state properties within single-particle and two-particle approaches in comparison with corresponding experimental results. For the theoretical treatment of the electronic structure, we compute eigenvalues and eigenfunctions by using a spatially nonlocal exchange-correlation potential. From this starting point, quasiparticle energies within the fully frequency-dependent G(0)W(0) approximation are obtained. By solving the Bethe-Salpeter equation, we evaluate optical properties, including the electron-hole attraction and the local-field effects. The results are compared with experimental spectra from soft X-ray emission, as well as from X-ray photoelectron spectroscopy or ellipsometry measurements. In more detail, we compute the valence-band densities of states, bound excitons, and the dielectric function. For the latter, we discuss both the absorption edge and higher critical points.

引用

页码：2811 / 2815

页数：5

共 24 条

[1]

[Anonymous], PHYS J

[2]

Aulbur WG, 2000, SOLID STATE PHYS, V54, P1

[3] AN EFFICIENT METHOD FOR CALCULATING QUASI-PARTICLE ENERGIES IN SEMICONDUCTORS [J].