Angle-resolved photoemission study of the surface and bulk electronic structure of Mg(0001) and Mg(11<i>2¯</i>0)

Bartynski, Robert; Gaylord, R. H.; Gustafsson, T.; Plummer, E. W.

doi:10.1103/physrevb.33.3644

Cited by 65 publications

(27 citation statements)

References 36 publications

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“…Two surface states with energies 1 SS = −1.53 eV and 2 SS = −1.46 eV are located inside the ∼1.1 eV-wide band gap covering the interval between −1.94 eV and −0.8 eV. Our values for the two surface-state energies are close to the measured value (∼−1.6 eV) [37]. The wave function of the energetically lower surface state is shown in Fig.…”

Section: Chulkov Modelsupporting

confidence: 67%

“…For the 31-layer Mg thin film we thus calculated the projected VB width according to HS − LS = 6.80 eV. This value exceeds the band width measured for Mg(0001) single crystals (6.15 eV) [37]. Two surface states with energies 1 SS = −1.53 eV and 2 SS = −1.46 eV are located inside the ∼1.1 eV-wide band gap covering the interval between −1.94 eV and −0.8 eV.…”

Section: Chulkov Modelmentioning

confidence: 93%

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Initial-state, mean-free-path, and skin-depth dependence of attosecond time-resolved IR-streaked XUV photoemission from single-crystalline magnesium

Liao

Thumm

2014

Phys. Rev. A

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We analyze the dependence of attosecond streaked photoelectron spectra and photoemission time delays from valence band (VB) and 2p core-level (CL) states of a single-crystalline Mg(0001) thin film on the (i) modeling of the substrate electronic structure, (ii) electron mean free path (MFP), (iii) screening of the near-infrared (NIR) streaking laser field, and (iv) chirp of the attosecond extreme ultraviolet (XUV) pulse. Our quantum-mechanical numerical simulations predict streaked photoemission spectra that depend sensitively on the XUV chirp and weakly on the screening of the streaking laser field by the substrate. They furthermore show that streaking time delays for VB emission are relatively insensitive to the modeling of the initial quantum states, electron MFP, and NIR skin depth of the Mg substrate, in contrast to the stronger dependence of streaking time delays for 2p CL emission on these factors.

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Section: Chulkov Modelsupporting

confidence: 67%

Section: Chulkov Modelmentioning

confidence: 93%

Initial-state, mean-free-path, and skin-depth dependence of attosecond time-resolved IR-streaked XUV photoemission from single-crystalline magnesium

Liao

Thumm

2014

Phys. Rev. A

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“…As was shown in Refs. [15][16][17], where band structures calculated with the LDA-functional for simple metals were compared with measurements made with angle-resolved photoemission spectroscopy, LDA can obviously not account properly for the correlation effects in such systems. This can also be confirmed by LDA-calculated ground-state properties of magnesium: strong underestimation of both lattice constants, that gives by accident rather good agreement with the ideal c/a ratio, but a too high cohesive energy [13,14].…”

Section: Introductionmentioning

confidence: 99%

Wave-function-basedab initiomethod for metals: Application of the incremental scheme to magnesium

Voloshina

Paulus

2007

Phys. Rev. B

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We apply ab initio quantum-chemical methods to calculate correlation effects on cohesive properties of Mg, thereby extending the method of increments to metallic systems. Metals require special treatment because of two distinct features. Since the conduction bands are only partially filled, we cannot construct well localized orbitals from them. Furthermore we must deal properly with charge screening which obviously is a correlation effect. A starting point for treatment of the many-body correlation effects in solids is a reliable Hartree-Fock self-consistent-field (HF SCF) result for the infinite system. In the case of Mg the HF cohesive energy of the solid is significantly underestimated with respect to the experimental value. Summing up all correlation contributions, we obtain nearly 100 % of the difference between the experimental and HF cohesive energies. Ignoring the correlations, HF model gives rather good agreement with experiment of one lattice parameter (c), but incorrect value for c/a ratio because of too large lattice constant a. Application of the method of increments allows us not only to improve the HF values, giving deviation by about 1 % from experimental values, but also to explain the reason for these changes.

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“…In consequence, surface-state holes in narrow band gaps decay much faster in general than surface-state holes in wide gaps if located at comparable initial state energy. Examples are Al(1 0 0) [148,149], Al(1 1 1) [149] and Mg(0 0 0 1) [53,150]. All quoted examples were studied rather early at room temperature.…”

Section: Other Materialsmentioning

confidence: 99%

Decay of electronic excitations at metal surfaces

Echenique

Berndt

Chulkov

et al. 2004

Surface Science Reports

437

403

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Angle-resolved photoemission study of the surface and bulk electronic structure of Mg(0001) and Mg(112¯0)

Cited by 65 publications

References 36 publications

Initial-state, mean-free-path, and skin-depth dependence of attosecond time-resolved IR-streaked XUV photoemission from single-crystalline magnesium

Initial-state, mean-free-path, and skin-depth dependence of attosecond time-resolved IR-streaked XUV photoemission from single-crystalline magnesium

Wave-function-basedab initiomethod for metals: Application of the incremental scheme to magnesium

Decay of electronic excitations at metal surfaces

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