IndiumV3, Russie, Analysis, bibRecord, 000167

Core-level shifts of InP(10 0)(2 x 4) surface: Theory and experiment

Identifieur interne : 000167 ( Russie/Analysis ); précédent : 000166; suivant : 000168

Core-level shifts of InP(10 0)(2 x 4) surface: Theory and experiment

Auteurs : RBID : Pascal:09-0485292

Descripteurs français

Pascal (Inist)
- Niveau coeur, Calcul ab initio, Reconstruction surface, Structure surface, Monocristal, Phosphure d'indium, Semiconducteur, In P, InP, Composé minéral.
Wicri :
- concept : Composé minéral.

English descriptors

KwdEn :
- Ab initio calculations, Core levels, Indium phosphide, Inorganic compounds, Monocrystals, Semiconductor materials, Surface reconstruction, Surface structure.

Abstract

Surface core-level shifts (SCLSs) of the (2 x 4)-reconstructed InP(100) surface with the established mixed In-P dimer structure have been investigated by first-principles calculations and photoelectron spectroscopy. Theoretical values were calculated using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The obtained theoretical values are quite similar within both approximations. The found differences originate in the tiny structural differences. It is concluded that the expansion or contraction of the crystal lattice has smaller effect on the SCLSs than the geometrical details of the reconstruction, which suggests that the Madelung potential has the dominant effect on the SCLSs. The results support the presence of a P 2p peak at higher binding energy (BE) compared to bulk peak, as proposed with recent measurements [P. Laukkanen, J. Pakarinen, M. Ahola-Tuomi, M. Kuzmin, R. E. Perälä, I. J. Väyrynen, A. Tukiainen, V. Rimpiläinen, M. Pessa, M. Adell, J. Sadowski, Surf. Sci. 600 (2006) 3022], and reveal several hitherto not reported SCLSs. The calculated SCLSs reproduce the measured spectra within reasonable accuracy. Furthermore, the atomic origins of the InP(1 00)(2 x 4) SCLSs are solved. In particular, it is shown that the lowest SCLS of P 2p of the InP(1 00)(2 x 4) arises from the topmost In-P dimers.

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Le document en format XML

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<front><div type="abstract" xml:lang="en">Surface core-level shifts (SCLSs) of the (2 x 4)-reconstructed InP(100) surface with the established mixed In-P dimer structure have been investigated by first-principles calculations and photoelectron spectroscopy. Theoretical values were calculated using both the local density approximation (LDA) and the generalized gradient approximation (GGA) for the exchange-correlation energy functional. The obtained theoretical values are quite similar within both approximations. The found differences originate in the tiny structural differences. It is concluded that the expansion or contraction of the crystal lattice has smaller effect on the SCLSs than the geometrical details of the reconstruction, which suggests that the Madelung potential has the dominant effect on the SCLSs. The results support the presence of a P 2p peak at higher binding energy (BE) compared to bulk peak, as proposed with recent measurements [P. Laukkanen, J. Pakarinen, M. Ahola-Tuomi, M. Kuzmin, R. E. Perälä, I. J. Väyrynen, A. Tukiainen, V. Rimpiläinen, M. Pessa, M. Adell, J. Sadowski, Surf. Sci. 600 (2006) 3022], and reveal several hitherto not reported SCLSs. The calculated SCLSs reproduce the measured spectra within reasonable accuracy. Furthermore, the atomic origins of the InP(1 00)(2 x 4) SCLSs are solved. In particular, it is shown that the lowest SCLS of P 2p of the InP(1 00)(2 x 4) arises from the topmost In-P dimers.</div>
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</fC02>
<fC02 i1="02" i2="3"><s0>001B70</s0>
</fC02>
<fC02 i1="03" i2="3"><s0>001B80</s0>
</fC02>
<fC03 i1="01" i2="3" l="FRE"><s0>Niveau coeur</s0>
<s5>01</s5>
</fC03>
<fC03 i1="01" i2="3" l="ENG"><s0>Core levels</s0>
<s5>01</s5>
</fC03>
<fC03 i1="02" i2="3" l="FRE"><s0>Calcul ab initio</s0>
<s5>02</s5>
</fC03>
<fC03 i1="02" i2="3" l="ENG"><s0>Ab initio calculations</s0>
<s5>02</s5>
</fC03>
<fC03 i1="03" i2="3" l="FRE"><s0>Reconstruction surface</s0>
<s5>03</s5>
</fC03>
<fC03 i1="03" i2="3" l="ENG"><s0>Surface reconstruction</s0>
<s5>03</s5>
</fC03>
<fC03 i1="04" i2="3" l="FRE"><s0>Structure surface</s0>
<s5>04</s5>
</fC03>
<fC03 i1="04" i2="3" l="ENG"><s0>Surface structure</s0>
<s5>04</s5>
</fC03>
<fC03 i1="05" i2="3" l="FRE"><s0>Monocristal</s0>
<s5>05</s5>
</fC03>
<fC03 i1="05" i2="3" l="ENG"><s0>Monocrystals</s0>
<s5>05</s5>
</fC03>
<fC03 i1="06" i2="X" l="FRE"><s0>Phosphure d'indium</s0>
<s5>15</s5>
</fC03>
<fC03 i1="06" i2="X" l="ENG"><s0>Indium phosphide</s0>
<s5>15</s5>
</fC03>
<fC03 i1="06" i2="X" l="SPA"><s0>Indio fosfuro</s0>
<s5>15</s5>
</fC03>
<fC03 i1="07" i2="3" l="FRE"><s0>Semiconducteur</s0>
<s5>16</s5>
</fC03>
<fC03 i1="07" i2="3" l="ENG"><s0>Semiconductor materials</s0>
<s5>16</s5>
</fC03>
<fC03 i1="08" i2="3" l="FRE"><s0>In P</s0>
<s4>INC</s4>
<s5>32</s5>
</fC03>
<fC03 i1="09" i2="3" l="FRE"><s0>InP</s0>
<s4>INC</s4>
<s5>33</s5>
</fC03>
<fC03 i1="10" i2="3" l="FRE"><s0>Composé minéral</s0>
<s5>62</s5>
</fC03>
<fC03 i1="10" i2="3" l="ENG"><s0>Inorganic compounds</s0>
<s5>62</s5>
</fC03>
<fN21><s1>348</s1>
</fN21>
<fN44 i1="01"><s1>OTO</s1>
</fN44>
<fN82><s1>OTO</s1>
</fN82>
</pA>
</standard>
</inist>
</record>

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   |wiki=   *** parameter Area/wikiCode missing *** 
   |area=    IndiumV3
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   |étape=   Analysis
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   |clé=     Pascal:09-0485292
   |texte=   Core-level shifts of InP(10 0)(2 x 4) surface: Theory and experiment
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Core-level shifts of InP(10 0)(2 x 4) surface: Theory and experiment

Core-level shifts of InP(10 0)(2 x 4) surface: Theory and experiment

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