A DFT photoemission analysis

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Presentation transcript:

A DFT photoemission analysis Photocathode Physics for Photoinjectors (P3) 2016 Jefferson Laboratory, October 17-19, 2016 UIC HCP elemental metals: A DFT photoemission analysis W. Andreas Schroeder Physics Department University of Illinois at Chicago Tuo Li Benjamin Rickman National Science Foundation PHYS-1535279

UIC HCP Brillouin zone TWO primary crystal emission faces: (0001) (1000) (0110) A M L  K H TWO primary crystal emission faces: (0001)-face [basal-plane emission]    A direction (1010)-face    K direction - Band structure display convention: -M-K--A-L-H-A | L-M | K-H

UIC DFT results: Work functions − Thin-slab method (0.05eV uncertainty) Metal (0001) (eV) (1010) (eV) Be 5.61 (~10.0) 3.88 Mg 3.87 3.79 Zn 4.43 5.04 Cd 4.17 4.76 Ti 4.72 3.63 Zr 4.42 3.59 Hf 4.51 Sc 3.81 3.10 Y 3.60 3.08 - … consistent with literature values C. J. Fall et al., Journal of Physics: Condensed Matter 11, 2689 (1999) T. Li et al., Phys. Rev. ST Accel. Beams 18, 073401 (2015)

UIC Mg band structure Mg (0001)-face emission (1010)-face emission S. Chatterjee & P. Sinha, J. Phys. F: Metal Phys. 5, 2089 (1975)

UIC Mg(0001) emission Isotropic bands in transverse plane  ‘One-step’ DFT-based photoemission simulation ħω = 4.75eV (0001) = 3.87eV Isotropic bands in transverse plane  Radially symmetric emission; pT(1010) = pT(0110) T. Li et al., Phys. Rev. ST Accel. Beams, 18 (2015) 073401.

UIC Mg(1010) emission Anisotropic bands in transverse plane  ‘One-step’ DFT-based photoemission simulation (ħω = 4.67eV) (1010) = 3.66eV - pT(0001) pT(0110) Mg(poly) Anisotropic bands in transverse plane  Asymetric emission: pT(0110) = 1.33pT(0001) X.J. Wang et al., Proceedings of LINAC2002, Gyeongju, Korea.

UIC (1010)-Face Emission Anisotropy Mg www.phys.ufl.edu/fermisurface/

UIC (1010)-Face Emission Anisotropy www.phys.ufl.edu/fermisurface/ Mg Be www.phys.ufl.edu/fermisurface/

UIC (1010)-Face Emission Anisotropy www.phys.ufl.edu/fermisurface/ Mg Be Y www.phys.ufl.edu/fermisurface/

UIC (1010)-Face Emission Anisotropy www.phys.ufl.edu/fermisurface/ Mg Be Y Zr www.phys.ufl.edu/fermisurface/

UIC (1010)-Face Emission Anisotropy ; A = 0.577 = 1/3 Metal A(0001) Mg Metal A(0001) A(0110)/A(0001) Be 0.160 2.10 Mg 0.241 1.33 Y 0.222 1.08 Hf 0.281 Sc 0.221 1.05 Ti 0.295 1.04 Zr 0.287 1.03 Be Y Zr ; A = 0.577 = 1/3 T. Li et al., Phys. Rev. ST Accel. Beams, 18 (2015) 073401.

UIC Summary  DFT-based photoemission simulation of HCP metals (0001)-face [basal plane] emission  Radially symmetric pT (1010)-face emission  Asymmetric pT Be Mg Y Hf Sc Ti Zr More isotropic Simulations consistent with poly-Mg measurement  Predominantly (1010)-face emission  pT(ħω < ) not evaluated: Expect Robust surface state for Be(0001): eff  8.4eV, m*  1.5m0