The surface relaxation and band structure of Mo(112)

doi:10.1088/0953-8984/21/47/474222

The surface relaxation and band structure of Mo(112)

Ning Wu et al 2009 J. Phys.: Condens. Matter 21 474222 (9pp) doi: 10.1088/0953-8984/21/47/474222

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Ning Wu¹, Ya B Losovyj^1,2, Zhaoxian Yu³, R F Sabirianov⁴, W N Mei⁴, N Lozova², J A Colón Santana¹ and P A Dowben^1,5
¹ Department of Physics and Astronomy and the Nebraska Center for Materials and Nanoscience, University of Nebraska-Lincoln, Lincoln, NE 68588-0111, USA
² The J Bennett Johnston Sr. Center for Advanced Microstructures and Devices, Louisiana State University, 6980 Jefferson Highway, Baton Rouge, LA 70806, USA
³ School of Physics and Engineering, Zhongshan University, Guangzhou 510275, People's Republic of China
⁴ Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182-0266, USA
⁵ Address for correspondence: Department of Physics and Astronomy and the Nebraska Center for Material and Nanoscience, Behlen Laboratory of Physics, University of Nebraska, Lincoln, NE 68588-0111, USA
E-mail: pdowben@unl.edu

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 $\bar {\Gamma }$ – $\bar {\mathrm {X}}$ and $\bar {\Gamma }$ – $\bar {\mathrm {Y}}$ 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.

Print publication: Issue 47 (25 November 2009)
Received 4 May 2009
Published 5 November 2009

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The surface relaxation and band structure of Mo(112)

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