theoretical spectroscopy lectures
TRANSCRIPT
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Theoretical Spectroscopy Lectures
Francesco Sottile, Valerie Veniard,Matteo Guzzo, Lucia Reining
European Theoretical Spectroscopy Facility (ETSF)
Palaiseau, 6 February 2012
Theoretical Spectroscopy Lectures 411
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Theory Lectures
Introduction to Spectroscopy . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Microscopic-Macroscopic Connection . . . . . . . . . . . . . . . . . . . . . . . . Valerie
Time-Dependent DFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Green’s functions’ theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Lucia
GW Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lucia
Bethe-Salpeter Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Francesco
Theoretical Spectroscopy Lectures 411
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Theory Lectures
Introduction to Spectroscopy . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Microscopic-Macroscopic Connection . . . . . . . . . . . . . . . . . . . . . . . . Valerie
Time-Dependent DFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Green’s functions’ theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Lucia
GW Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lucia
Bethe-Salpeter Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Francesco
Theoretical Spectroscopy Lectures 411
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Theory Lectures
Introduction to Spectroscopy . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Microscopic-Macroscopic Connection . . . . . . . . . . . . . . . . . . . . . . . . Valerie
Time-Dependent DFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Green’s functions’ theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Lucia
GW Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lucia
Bethe-Salpeter Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Francesco
Theoretical Spectroscopy Lectures 411
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Theory Lectures
Introduction to Spectroscopy . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Microscopic-Macroscopic Connection . . . . . . . . . . . . . . . . . . . . . . . . Valerie
Time-Dependent DFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Green’s functions’ theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Lucia
GW Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lucia
Bethe-Salpeter Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Francesco
Theoretical Spectroscopy Lectures 411
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Theory Lectures
Introduction to Spectroscopy . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Microscopic-Macroscopic Connection . . . . . . . . . . . . . . . . . . . . . . . . Valerie
Time-Dependent DFT . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Francesco
Green’s functions’ theory . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Lucia
GW Approximation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . Lucia
Bethe-Salpeter Equation . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . .Francesco
Theoretical Spectroscopy Lectures 411
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Practical Hands-On
DFT Practice . . . . . . . . . . . . . ABINIT . . . . . . . . . . . . . Valerie, Francesco
TDDFT Practice . . . . . . . . . . . . . . DP . . . . . . . . . . . . . . Valerie, Francesco
GW Practice . . . . . . . . . . . . . . . . . . . ABINIT . . . . . . . . . . . . . . . . . . . Matteo
BSE Practice . . . . . . . . . . . . . . . . . . . EXC . . . . . . . . . . . . . . . . . . . Francesco
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Just an Introduction
1 Spectroscopy
2 Absorption
3 Photoemission
4 Electron Energy Loss Spectra
5 Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Outline
1 Spectroscopy
2 Absorption
3 Photoemission
4 Electron Energy Loss Spectra
5 Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Why?
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Why?
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Why?
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Why?
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Why?
Spectroscopies
Methods to study the properties of matter (atoms, molecules, solids),investigating the interaction with particles (photons, electrons, ...).
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy
Scattering
Elastic Scattering: Ei = Ef
Inelastic Scattering: Ei 6= Ef
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy
Elastic Scattering
the differential cross section is defined by the probability to observe ascattered particle into a solid angle unit if the target is irradiated by aflux of one particle by surface unit
dσ
dΩ=
Scattered flux / Unit of solid angle
Incident flux / Unit of surface
Inelastic Scattering
the double differential cross sectiond2σ
dΩdEis defined as the
differential cross section within a unit energy range
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy
Electronic Excitations
Optical Absorption
Electron Energy Loss
Inelastic X-ray Scattering
Photoemission
Inverse Photoemission
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy
Electronic Excitations
Optical Absorption
Electron Energy Loss
Inelastic X-ray Scattering
Photoemission
Inverse Photoemission
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Outline
1 Spectroscopy
2 Absorption
3 Photoemission
4 Electron Energy Loss Spectra
5 Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Absorption
Beer Law
I (x) = I0e−αx
α⇐⇒ ε
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Absorption
Ellipsometry Experiments
ε = sin2Φ + sin2Φtan2Φ
(1− Er
Ei
1 + ErEi
)Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Absorption
Creation of an electron-hole pair
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Absorption
Lautenschlager et al., PRB 36, 4821 (1987)
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Absorption
Izumi et al., Anal.Chem. 77, 6969 (2005)
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Outline
1 Spectroscopy
2 Absorption
3 Photoemission
4 Electron Energy Loss Spectra
5 Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Photo-emission Spectroscopy
UPS,XPS,ARPES
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Photo-emission Spectroscopy
Electron out. Investigation of occupied bands. ARPES
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Photo-emission Spectroscopy
Zhou et al., PRB 71, 161403 (2005)
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Inverse Photo-emission Spectroscopy
ARIPES
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Inverse Photo-emission Spectroscopy
Electron in. Investigation of empty bands. ARIPES
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Outline
1 Spectroscopy
2 Absorption
3 Photoemission
4 Electron Energy Loss Spectra
5 Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Energy Loss Function
d2σ
dΩdE∝ Im
ε−1
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Electron Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Outline
1 Spectroscopy
2 Absorption
3 Photoemission
4 Electron Energy Loss Spectra
5 Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: X-ray Scattering
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: X-ray Scattering
Energy Loss Function
d2σ
dΩdE∝ Im
ε−1
Weissker et al., PRL 97, 237602 (2006)
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Energy Loss Spectroscopies
EELS vs IXS
IXS is more sensitive to bulk
IXS is better for big q
IXS simpler to analize (small background, multiple scatteringnegligible)
EELS has a better energy resolution and spatial resolution
Light elements are easier to see in EELS
EELS is better for small q
both expensive (100k-1M e)!
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Spectroscopy: Energy Loss Spectroscopies
EELS vs IXS
IXS is more sensitive to bulk
IXS is better for big q
IXS simpler to analize (small background, multiple scatteringnegligible)
EELS has a better energy resolution and spatial resolution
Light elements are easier to see in EELS
EELS is better for small q
both expensive (100k-1M e)!
Theoretical Spectroscopy Lectures 411
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Spectroscopy Absorption Photoemission Electron Energy Loss Spectra Inelastic X-ray Scattering
Theoretical Spectroscopy Lectures 411