The surface relaxation and band structure of Mo(112)

Authors

Ning Wu, University of Nebraska-Lincoln
Yaroslav B. Losovyj, University of Nebraska-LincolnFollow
Zhaoxian Yu, Zhongshan University
Renat F. Sabirianov, University of Nebraska at OmahaFollow
Wai-Ning Mei, University of Nebraska at OmahaFollow
N. Lozova, Louisiana State University
J. A. Colón Santana, University of Nebraska-Lincoln
Peter A. Dowben, University of Nebraska-LincolnFollow

Date of this Version

2009

Comments

Published in J. Phys.: Condens. Matter 21 (2009) 474222 (9pp)

Abstract

The experimental and theoretical surface band structures of Mo(112) are compared. This surface band structure mapping is presented with corrections included for the lattice relaxation of the Mo(112) surface. Quantitative low energy electron diffraction (LEED) has been used to determine the details of the Mo(112) surface structure. The first layer contraction is 14.9% by LEED intensity versus voltage analysis and is in general agreement with the 17.6% contraction found from total surface energy optimization. The electronic band structure is mapped out along Γ-X and Γ–Y of the surface Brillouin zone (SBZ). There is strong evidence of electron–phonon coupling particularly in the region of the Fermi level band crossing at 0.54 Å⁻¹.