Vacancy induced changes in the electronic structure of titanium nitride

Herzig, Peter; Redinger, Josef; Eibler, R.; Neckel, A.

doi:10.1016/0022-4596(87)90067-3

Cited by 39 publications

(13 citation statements)

References 22 publications

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“…In the present paper the results showed two properties of the Ti-Ti interactions in the vacancy neighbourhood similar to the APW band structure calculations [6,7]. We observed in agreement with [6, 71 the direct Ti-n-Ti bond via the vacancy and the strengthening of the Ti,-Ti, first neighbour interactions about the vacancy in TIC, and TIN,.…”

Section: Discussionsupporting

confidence: 93%

“…in the directions of the greater static displacements of Ti atoms we can see the decrease of the charge on titanium and the increase of the charge on nitrogen in comparison with the vacancy-free cluster. This is in agreement with the results of the APW band structure calculations [6]. On the contrary, on the x-axis (direction of the smaller static displacements) the charge on Ti atoms is greater in DTi,N,, than in NTi,N,, .…”

Section: Atomic Chargessupporting

confidence: 92%

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Chemical Bonding and Lattice Relaxation in Substoichiometric Titanium Carbide and Nitride

Čapková

Skála

1992

Physica Status Solidi (b)

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The rearrangement of interatomic interactions and redistribution ofelectron densities in titanium carbide and nitride resulting from the existence of the nonmetal vacancy are studied by the CND0/2 method. The local lattice relaxation is taken into account and the differences and common features in the behaviour of the nonmetal vacancy in titanium carbide and nitride are discussed.Die Umordnung der interatomaren Wechselwirkungen und die Umverteilung der Elektronendichte im Titankarbid und -nitrid, die aus der Existenz der nichtmetallischen Leerstelle folgen, werden mit der Hilfe der CNDO/2-Methode untersucht. Die lokale Gitterrelaxation wird beriicksichtigt und die Unterschiede und gemeinsamen Eigenschaften der nichtmetallischen Leerstelle im Titankarbid und -nitrid werden diskutiert.

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Section: Discussionsupporting

confidence: 93%

Section: Atomic Chargessupporting

confidence: 92%

Chemical Bonding and Lattice Relaxation in Substoichiometric Titanium Carbide and Nitride

Čapková

Skála

1992

Physica Status Solidi (b)

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“…For pristine TiN we find a = 8.11 Bohr, in good agreement with the experimental value a expt = 8.01 Bohr. 22 For the relaxed systems, we obtain phonon properties using a Au in excellent agreement with previous works. 51 Phonon linewidths in Au are two orders of magnitude smaller than in TiN (note that the linewidths of Au in Fig.…”

Section: Computational Detailssupporting

confidence: 87%

“…[17][18][19][20] Defective TiN can crystallize in a number of different structures depending on the defects concentration. [21][22][23] First-principles calculations can give detailed insights into the properties of electrons, phonons and their interactions in TiN. [24][25][26] Ab initio density functional theory (DFT) calculations have been carried out to investigate the optical and plasmonic properties of bulk and surface TiN.…”

Section: Introductionmentioning

confidence: 99%

Electron-phonon coupling and hot electron thermalization in titanium nitride

Forno

Lischner

2019

Phys. Rev. Materials

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We have studied the thermalization of hot carriers in both pristine and defective titanium nitride (TiN) using a two-temperature model. All parameters of this model, including the electron-phonon coupling parameter, were obtained from first-principles density-functional theory calculations. The virtual crystal approximation was used to describe defective systems. We find that thermalization of hot carriers occurs on much faster time scales than in gold as a consequence of the significantly stronger electronphonon coupling in TiN. Specifically, the largest thermalization times, on the order of 200 femtoseconds, are found in TiN with nitrogen vacancies for electron temperatures around 4000 K. Keywordshot electrons, two temperature model, titanium nitride, electron-phonon interaction, virtualcrystal approximation 1 arXiv:1908.06620v1 [physics.comp-ph]

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“…The bonding situation can be evaluated on the basis of electron density and difference electron density plots. Tables I and 2, which list the local partial Ti 3d charges inside the atomic spheres for ordered TiC O 75 and TiNO 75' respectively [21,28]. We find that the partial Ti [4]d 2·cfiarge in toe "p band" is significantly lower than the Ti[41 d 2 2Zcharge.…”

Section: Covalent Bondingmentioning

confidence: 88%

Electronic Structure of Stoichiometric and Non-Stoichiometric Titanium Carbides and Nitrides

Neckel

1990

The Physics and Chemistry of Carbides, Nitrides and Borides

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ABSTRACT. In the present article a brief overview is given on the electronic structure and the nature of the chemical bonds in stoichiometric and substoichiometric titanium carbides and nitrides crystallizing in the sodium chloride structure. On the basis of APW band structure calculations it is shown that metallic, ionic, and covalent bonding occurs in the stoichiometric compounds. Three main types of covalent bonds can be distinguished: X 2p -Ti 3d 0 bonds, X 2p -Ti 3d n bonds, and Ti 3d -Ti 3d 0 bonds (X = C,N). The influence of vacancies at the non-metal sublattice sites on the electronic structure of the substoichiometric cubic phases TiX x was studied by two different approaches: (i) APW band structure calculations, assuming a hypothetical model structure with an ordered arrangement of vacancies, corresponding to the composition TiXO.75' (ii) KKR-CPA calculations, assuming a random distribution of vacancies and non-metal atoms over the non-metal sublattice sites. Both calculations lead to additional peaks ("vacancy peaks") in the density of states, induced by the vacancies. The changes in the covalent bonds, compared with the stoichiometric compounds, are discussed on the basis of local partial densities of states and electron densities. I • INTRODUCTIONRefractory transition metal carbides and nitrides crystallizing in the sodium chloride structure continue to be of considerable practical and theoretical interest. This class of substances exhibits, on the one hand, high melting points and ultrahardness -properties typical of covalent compounds -and, on the other hand, metallic properties, such as good electrical and thermal conductivity. Furthermore, these substances crystallize in the sodium chloride structure, which is generally found with ionic compounds. This unusual combination of properties has attracted an early and continuing interest in the electronic structure and nature of the chemical bonds in these substances.The electronic structure of the refractory transition metal

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Vacancy induced changes in the electronic structure of titanium nitride

Cited by 39 publications

References 22 publications

Chemical Bonding and Lattice Relaxation in Substoichiometric Titanium Carbide and Nitride

Chemical Bonding and Lattice Relaxation in Substoichiometric Titanium Carbide and Nitride

Electron-phonon coupling and hot electron thermalization in titanium nitride

Electronic Structure of Stoichiometric and Non-Stoichiometric Titanium Carbides and Nitrides

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