Kovalente tetraedrische Radien, Rumpfradien und Gitteranpassung

Hübner, K.

doi:10.1002/crat.19740090803

Cited by 13 publications

(3 citation statements)

References 18 publications

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“…This unexpected behaviour comes from the fact that the hydrostatic effect of the Ga3d states cancels the T-dependence of the chemical shift. Although the average core radii of the Si2p and the Ga3d state [16] as well as the maximum extension of a Si2p hole and a Ga3d hole (see Section2.1) are similar, there is a partial hybridization of Ga3d states into the valence band of sp3 character, whereas there is a repulsion between Si2p and p-like valence-band states in Si and SiO, [ l l , 161. It should be mentioned, for example, that the nominal number of valence electrons per unit cell is eight in both cases, but their effective number in GaP is greater than eight as follows from corresponding optical data.…”

Section: Discussionmentioning

confidence: 99%

Temperature dependence of atomic core levels in solids II. Chemical shift and relaxation energy of core levels and their dependence on temperature

Hübner

Bechstedt

1979

Physica Status Solidi (b)

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For the first time a n explicit investigation is made of the T-dependence of atomic core levels in non-metallic solids and shown that this dependence can be of the same order as that one of electronic energy bands. The basis for these investigations are models for the chemical and the relaxation shift of core levels, which lead to absolute core-level energies and their shifts in agreement with corresponding photoemission data. After separation of the T-dependence of conduction-band and core-erciton energies of Gap, Si, and Si02 (Part I of this work), which is involved in the total T-dependence of corresponding core-level to conduction-band transitions, it is shown in the present part that multiphonon and hydrostatic processes lead to large and different T-coefficients of the Si2p level in Si and SiO,, whereas the different contributions to the T-dependence of the Ga3d level in GaP give an almost vanishing total effect. Furthermore, it is shown that the main contributions t o the T-dependence of atomic core levels in semiconductors and insulators come from the electrostatic interaction of the core electrons with their environment, whereas the T-dependence of relaxation energies is very small. The results are in agreement with data, which are deduced from corresponding experiments performed by Aspnes e t a].. Erstmalig wird eine explizite Untersuchung der T-Abhangigkeit atomarer Rumpfniveaus in nichtmetallischen Festkorpern durchgefiihrt und gezeigt, daB diese Abhangigkeit von derselben Ordnung wie die der elektronischen Energiebander sein kann. Die Basis fur diese Untersuchungen sind Modelle fur die chemische und die Relaxationsverschiebung yon Rumpfniveaus, die zu absoluten Rumpfniveauenergien und ihren Verschiebungen in Ubereinstimmung mit entsprechenden Photoemissionsdaten fuhren. Nach Separation der T-Abhangigkeit von Leitungsband-und Rumpfexzitonenenergien von Gap, Si und SiO, (Teil I dieser Arbeit), die in der totalen T-Abhlngigkeit entsprechender Rumpfniveau-Leitungsband-ubergange enthalten ist, wird im vorliegenden Teil dieser Arbeit gezeigt, darj Multiphononen-und hydrostatische Prozesse zu grorjen und unterschiedlichen T-Koeffizienten des Si2p-Niveaus in Si und Si02 fuhren, wohingegen die unterschiedlichen Beitrage zur T-Abhangigkeit des Ga3d-Niveaus in GaP einen verschwindenden Gesamteffekt ergeben. Aurjerdem wird gezeigt, da13 die Hauptbeitrage zur T-Abhangigkeit atomarer Rumpfniveaus in Halbleitern und Isolatoren von der elektrostatischen Wechselwirkung der Rumpfelektronen mit ihrer Umgebung herriihren, wahrend die T-Abhlngigkeit von Relaxationsenergien sehr klein ist. Die Ergebnisse befinden sich in Ubereinstimmung mit Daten, auf die aus entsprechenden Experimenten von Aspnes e t al. geschlossen wird.

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Section: Discussionmentioning

confidence: 99%

Temperature dependence of atomic core levels in solids II. Chemical shift and relaxation energy of core levels and their dependence on temperature

Hübner

Bechstedt

1979

Physica Status Solidi (b)

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“…The incorporation of Si in InP on an In site can be explained qualitatively by the difference in covalent tetrahedral atomic radii of the elements In, P, and Si. Recent data of these radii (21) and those for Ga, Ge, Sn, As, and Sb are compiled in Table II. From early theoretical considerations by Welker (22), it is obvious that the doping element substitutes the lattice element with the greater tetrahedral radius in III-V semiconductors.…”

Section: Discussionmentioning

confidence: 99%

Incorporation of Si in Liquid Phase Epitaxial InP Layers

Baumann

Benz

Pilkuhn

1976

J. Electrochem. Soc.

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It is demonstrated that Si is always incorporated in normalInP LPE layers as a shallow donor, i.e., it does not exhibit the amphoteric behavior known to LPE normalGaAs . Si‐doped normalInP layers were grown with a concentration of ND−NA=1·1016−5·1019 cm−3 on (111), (110), and (100) oriented normalInP substrates. The growth temperature was varied from 715° to 550°C. The segregation coefficient for Si in normalInP LPE layers was estimated to be knormalSi≃30 . The layers were characterized by photoluminescence measurements at 1.8°K and Hall data. No emission line (energy range 1.42–1.35 eV) due to a shallow Si acceptor was observed. The difference in amphoteric behavior of Si in normalInP and normalGaAs is discussed on the basis of the atomic radii involved.

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“…As the effect of chemical (compositional) disorder beyond the virtual-crystal approximation described by second-order perturbation theory [20], is expected to be negligible in Bl,Gal-,As (compare the fact that chemical disorder was shown to have only a small effect on the real-space distribution of the valence charge density and of the pseudopotential in Al,Gal-,As (--iW) of an Alo&ao,5As crystal with an exact superlattice structure, where the vector c, connecting second-nearest neighbours (Al, Ga) i s considered as a function of the bond-angle distortion 6a (to first order in 6a) between adjoining AlAsand GaAs bonds of equal length. The expression (23) and more general formulations were proved to be very useful for the calculation of thereal-spacedist,ributionof theelectronic charge density in mixed crystals [21]. The average gap Eg(6a) is determined by the procedure described in Section 2, which leads here to complicated integrals owing to the inclusion of second-nearest-neighbour interaction.…”

Section: Positional Disordermentioning

confidence: 99%

Ionicity and structure of solids

Hübner

Bashenov

1976

Physica Status Solidi (b)

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The average bonding-antibonding gap of t,he electronic band structure leading to the definition of the ionicity of the chemical bond of solids is calculated in terms of effective pseudopotential form factors on the Fermi surface and of relevant structure factors. The wformulation of the ionicity parameter with the help of these form factors enables t o extract from Phillips' ionicity scale its dependence on the lattice st,ructure considered. This leads to a theoretical explanation of some empirical relations between bonding parameters and the structure of crystals. Numerical results are given for the zincblende, the rocksalt, and the wurtzite structure. The relative stability of t,he latt,er is investigated analytically. The usefulness of the method is demonstrated by the investigation of structural disorder in amorphous semiconductors as well as of positional disorder in mixed crystals. It is found that. the amorphous phase of 111-V and diamond-type semiconductors may be considered asamixing of the zincblende and the wurtzite structure.The energy gap bowing inA1,Gal -,As is explained in quantit,ative agreement with experimental results by a distortion of the bonding angles.Das mittlere Bindungs-Antibindungs-Gap der elektronischen Bandstruktur, das zur Definition der IonizitLt der chemischen Bindnng von Festkorpern fuhrt, wird in Abhangigkeit von effektiven Pseudopotentialformfaktoren auf der Fermioberfllche und relevanten Strukturfaktoren berechnet,. Die Reformulierung des Ionizitatsparameters mit Hilfe dieser Formfaktoren ermoglicht, aus der Phillipsschen Ionizitlitsskala .ihre Abhiingigkeit von der betrachteten Gitterstruktur zu extrahieren. Das fuhrt zur theoretischen ErklLrung einiger empirischer Relationen zwischen Bindungsparametern und Kristallstrukturen. Numerische Ergebnisse werden fur die Zinkblende-, die Steinsalz-und die Wurtzit-Struktur angegeben. Die relative Stabilit,iit der letzteren mird analytisch untersucht. Die Nutzlichkeit der Methode wird durch die Untersuchung struktureller Unordnung in amorphen Halbleitern als auch positioneller Unordnung in Mischkristallen demonstriert. Es wird gefunden, da13 die amorphe Phase von 111-V-und diamantartigen Halbleitern als eine Mischung der Zinkblende-und der Wnrtzit-Struktur betrachtet werden kann. Das Energiegap-,,bowing" in A1,Gal -,As wird in quantitativer Ubereinstimmung mit, experimentellen Ergebnissen durch eine Distorsion der Bindungswinker erkliirt.

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Kovalente tetraedrische Radien, Rumpfradien und Gitteranpassung

Abstract: Kovalente tetraedrische Radien, Rumpfradien und GitteranpassungDas System kovalenter tetraedrischer Atomradien von VAN

Cited by 13 publications

References 18 publications

Temperature dependence of atomic core levels in solids II. Chemical shift and relaxation energy of core levels and their dependence on temperature

Temperature dependence of atomic core levels in solids II. Chemical shift and relaxation energy of core levels and their dependence on temperature

Incorporation of Si in Liquid Phase Epitaxial InP Layers

Ionicity and structure of solids

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