Reflectance Anisotropy Spectra of the Diamond<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mo stretchy="false">(</mml:mo><mml:mn>100</mml:mn><mml:mo stretchy="false">)</mml:mo><mml:mtext mathvariant="normal">−</mml:mtext><mml:mo stretchy="false">(</mml:mo><mml:mn>2</mml:mn><mml:mo>×</mml:mo><mml:mn>1</mml:mn><mml:mo stretchy="false">)</mml:mo></mml:math>Surface: Evidence of Strongly Bound Surface State Excitons

Palummo, Maurizia; Pulci, Olivia; Sole, R. Del; Marini, Andrea; Schwitters, M.; Haines, Stephen R.; Williams, K.; Martin, D. S.; Weightman, P.; Butler, James E.

doi:10.1103/physrevlett.94.087404

Cited by 36 publications

(28 citation statements)

References 34 publications

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“…2). This parallelism, together with the low dielectric screening of diamond, is the main reason for the formation of a bound exciton in the optical properties of this surface [51]. Using a simplified GW scheme for the screening, Kress et al [53] obtained similar results, but a slightly larger opening of the surface state gaps (2.14-2.35 eV).…”

Section: Clean Surfacesupporting

confidence: 63%

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The fascinating physics of carbon surfaces: first-principles study of hydrogen on C(0 0 1), C(1 1 1) and graphene

Marsili¹,

Pulci²

2010

J. Phys. D: Appl. Phys.

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Abstract.With the aid of ab-initio, parameter free calculations based on densityfunctional and many-body perturbation theory, we investigate the electronic band structure and electron affinity of diamond surfaces. We focus on clean, ideal (001) and (111) surfaces, and on the effect of hydrogen adsorption. Also single sheets of graphane, that is graphene functionalized upon hydrogen, are investigated. At full H-coverage nearly-free electron states appear near the conduction band minimum in all the systems under study. At the same time, the electron affinity is strongly reduced becoming negative for the hydrogenated diamond surfaces, and almost zero in graphane. The effects of quasi-particle corrections on the electron affinity and on the nearly free electron states are discussed.Confidential: not for distribution.

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Section: Clean Surfacesupporting

confidence: 63%

“…It is commonly accepted that the C(001)2 × 1 corresponds to a dimerized geometry. At odd with the Si(001) [44] and Ge(001) [45]−2 × 1, the C-C dimers are not buckled [2,17,46,47,48,49,50,51].…”

Section: Clean Surfacementioning

confidence: 99%

The fascinating physics of carbon surfaces: first-principles study of hydrogen on C(0 0 1), C(1 1 1) and graphene

Marsili¹,

Pulci²

2010

J. Phys. D: Appl. Phys.

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“…The reason for such a difference is due to the fact that diamond (silicon) (001)-(2 Â 1) surfaces are characterized by symmetric (asymmetric) dimer reconstruction because of the redistribution of the charge [32,33]. The difference in their dimers also leads to distinct reflectance anisotropy spectra in the visible and UV ranges [34][35][36][37][38][39].…”

Section: à2mentioning

confidence: 95%

Theoretical study on photon–phonon coupling at (001)‐(2 × 1) surfaces of Ge and α‐Sn

Pérez-Sánchez

Pérez-Rodrı́guez

2010

Physica Status Solidi (b)

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Phone: þ52 222 229 56 10, Fax: þ52 222 229 56 11We present a study of the far-infrared reflectance anisotropy spectra for (001) surfaces of Ge and a-Sn in the (2 Â 1) asymmetric dimer geometry, which exhibit a resonance structure associated with the excitation of surface phonon modes. We have employed a theoretical formalism, based on the adiabatic bond-charge model (ABCM), for computing the far-infrared reflectance anisotropy spectra. In comparison with previous theoretical results for silicon and diamond surfaces, the resonance structure in the reflectance anisotropy spectrum for Ge(001)-(2 Â 1) turns out to be similar to that observed in the spectrum for the Si(001)-(2 Â 1) surface, whereas the spectrum for a-Sn(001)-(2 Â 1) surface is noticeably different from the others. We have established a trend of far-infrared reflectance anisotropy spectra for IV(001) surfaces: the weaker dimer strength, the stronger resonances of low-frequency surface phonons.

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“…1 Introduction Ab initio calculations of linear optical properties have been shown to yield excellent results [1] that qualitatively and quantitatively reproduce experimental measurements, thus providing a powerful tool for analysis and prediction, for bulk [2], surfaces and interfaces [3] alike. This success motivates expectations for an equally successful first principles description of non-linear optical processes.…”

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confidence: 96%

Ab initio calculation of second harmonic generation in solids

Hübener

Luppi

Véniard

2010

Physica Status Solidi (b)

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An ab initio formalism for the calculation of macroscopic second order responses within the time dependent density functional theory (TDDFT) framework is presented. The linear Dyson-like equation of TDDFT is generalized to second order and the resulting microscopic response is related to the macroscopic non-linear susceptibility. The macroscopic relations are obtained considering Maxwell's equations and the non-linear relation between the microscopic and macroscopic field. Some approximations have to be made to account for many body effects. The impact of the several levels of approximation on the second harmonic spectrum is illustrated for the example of bulk AlAs in the zincblende structure. This success motivates expectations for an equally successful first principles description of non-linear optical processes. However, the basic requirement of such a description, is a comprehensive understanding of the non-linear microscopic physical mechanisms in the second order response function, and how they are related to the macroscopic quantities. This is a formidable task and considerable difficulties have delayed accurate calculations for many years [4-8], even for the lowest level of approximation: independent particle approximation (IPA) [9]. Within IPA, the absolute value of the second order susceptibility does not at all agree with the experimental measurements [10]. To go beyond the independent particle description, we need to carefully consider the second order susceptibility x ð2Þ defined as

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Reflectance Anisotropy Spectra of the Diamond(100)−(2×1)Surface: Evidence of Strongly Bound Surface State Excitons

Cited by 36 publications

References 34 publications

The fascinating physics of carbon surfaces: first-principles study of hydrogen on C(0 0 1), C(1 1 1) and graphene

The fascinating physics of carbon surfaces: first-principles study of hydrogen on C(0 0 1), C(1 1 1) and graphene

Theoretical study on photon–phonon coupling at (001)‐(2 × 1) surfaces of Ge and α‐Sn

Ab initio calculation of second harmonic generation in solids

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