Detailed theoretical photoelectron angular distributions for LiF(100)

被引:61
作者
Shirley, EL
Terminello, LJ
Klepeis, JE
Himpsel, FJ
机构
[1] LAWRENCE LIVERMORE NATL LAB, LIVERMORE, CA 94551 USA
[2] IBM CORP, THOMAS J WATSON RES CTR, YORKTOWN HTS, NY 10598 USA
来源
PHYSICAL REVIEW B | 1996年 / 53卷 / 15期
关键词
D O I
10.1103/PhysRevB.53.10296
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We model photoelectron angular distributions obtained earlier by Himpsel et al, [Phys. Rev, Lett. 68, 3611 (1992)] for the F 2p bands in LiF(100). The F 2p states are treated within a many-body, quasiparticle approach, and a nearly-free-electron model is presented for the description of conduction-band states relevant to the photoemission process. In the quasiparticle results, we find a band gap of 14.4 eV and a F 2p bandwidth of 3.6 eV, in satisfactory agreement with experimental values of 14.2 and 3.5 eV for these respective quantities. A method for computing photoelectron angular distributions is presented, followed by a comparison of simulated and measured photoelectron angular distributions for several parts of the three-dimensional Brillouin zone. In this comparison, constant-energy contours in the F 2p bands are clearly portrayed in both theoretical and experimental images. Using the model, we also identify the origin of a Brillouin-zone-dependent intensity variation for equivalent valence states, i.e., states which are related by reflection through a (010)-type Bragg plane and which lie close to such a plane.
引用
收藏
页码:10296 / 10309
页数:14
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