Comments on surface electronic properties of TiC and TiN

Tomášek, M.; Pick, Štěpán

doi:10.1016/0038-1098(85)90295-9

Cited by 8 publications

(10 citation statements)

References 15 publications

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“…0.0036 a.u. = 5764 erg cm-2, supporting earlier conclusion [25,26], based on a completely different approach, that the Ti-surface of the (1 11) surface is much more stable. This is in line with experimental findings reported in [25] that the (111) surface of T i c usually shows an excess of Ti-atoms.…”

Section: Surface Electronic Structure and Screeningsupporting

confidence: 85%

A Model for the Electrochemical Behaviour of TiN and TiC

Schmickler

Schultze

1992

Ber Bunsenges Phys Chem

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We have performed simple model calculations for the surface electronic structure of TiN and TiC based on the theory of Miedema for the heat of formation of these compounds. The electronic properties of pure anionic (N‐ and C‐surfaces) and pure cationic (Ti‐) surfaces are contrasted. The anionic surfaces have a higher surface energy, and cannot screen external fields as well as the cationic surfaces. Our model suggests that at potentials below the onset of oxidation surface layers enriched in nitrogen (resp. carbon) are formed, which shield the underlying titanium atoms from the external field. At higher potentials the field can penetrate through the anions at the surface and induce the oxidation of the titanium atoms.

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Section: Surface Electronic Structure and Screeningsupporting

confidence: 85%

A Model for the Electrochemical Behaviour of TiN and TiC

Schmickler

Schultze

1992

Ber Bunsenges Phys Chem

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“…When the A-B coupling is switched on ( h A B # 0), the bands are pushed apart, each by the amount -W(A))214A). (4) The decrease in 6* at the surface caused by the reduced number of neighbors is responsible for the disappearance of van Hove band edge singularities [7] and for the transfer of LDS towards the respective WA. This is the situation typical for (kll = 0), there are several gaps between bulk branches, each of particular symmetry.…”

Section: Formulation Of the Qualitative Rulesmentioning

confidence: 99%

“…The gap in F5 (A5) states is of special interest. In [4,10,11,15] this gap has been shown to be hybridizational for carbides but not for nitrides and oxides. The analysis of WA corroborates this conclusion as follows from the inspection of Table I.…”

Section: Formulation Of the Qualitative Rulesmentioning

confidence: 99%

“…The present authors recently [4] treated two problems necessary for a proper understanding of the surface electronic structure of binary crystals. The first of these dealt with surface states of the studied systems when they exhibit a certain amount of covalency and with the charge transfer between the A-and B-type atoms constituting the crystal.…”

Section: Introductionmentioning

confidence: 99%

“…The rules respect changes in the local density of electronic states (LDS) invoked by the interruption of partly covalent A-B interactions at the surface. The notion [4] of the local density-weighted average (WA) (first moment of energy) with respect to the local "orbital" 4 4 4 ) = (4lhl4) = 1 Ea(4,E)dE (1) and its position relative to the Fermi energy EF are used as the basic tools of the analy- CCC 0020-76081871040501-09$04.00 sis ( n ( 4 , E ) = l/n Im(4 I ( Eh)-'l+) = (4 I E ) 2 , where h is the Hamiltonian).…”

Section: Introductionmentioning

confidence: 99%

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Simple qualitative rules to study the surface electronic structure of some binary crystals

Tomášek

Pick

1987

Int J of Quantum Chemistry

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Based on the use of the important qualitative concept of energy-weighted averages, a few simple rules are formulated that facilitate the analysis of the existence of surface states and enable the estimation of the effect of surface charge self-consistency on the electronic structure of AB-type crystal surfaces. Recent theoretical and experimental investigations of the (001) and (111) surfaces of refractory transition metal compounds T i c and TIN are discussed in detail. The problem of the stability of the polar (111) surface of T i c is mentioned.

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