Ab Initio Modeling of Boron Impurities Influence on the Electronic and Atomic Structure of Titanium Carbide

Plyushchay, I. V.; Gorkavenko, T. V.; Plyushchay, O. I.

doi:10.21272/jnep.11(4).04034

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“…The impurity atoms were arranged so that the numbers of adjacent impurity atoms in the first coordination sphere of non-metallic atoms should be different. The corresponding additional analysis, as well as the results of works [7,8], testifies that the boron impurity atoms in titanium carbide do not tend to form clusters.…”

Section: Atomic Structurementioning

confidence: 88%

“…3 testify that the role of the dominant factor governing the behavior of electron peaks near the Fermi level is played by a strong covalent bond among the hybridized Ti3𝑑-C2𝑝 By introducing boron impurity atoms into the titanium carbide supercell, as well as by changing the number and positions of adjacent impurity atoms in the first coordination sphere of non-metallic atoms, we calculated and analyzed the corresponding variations in the electronic structure. A detailed description of all possible variants of the positions of impurity atoms and their coordination environment can be found in works [7,8].…”

Section: Electronic Structurementioning

confidence: 99%

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Boron Impurity Effect on the Structural, Elastic, and Electronic Properties of Titanium Carbide

2020

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Atomic, structural, and elastic properties of titanium carbide with the boron impurity have been studied in the framework of the density functional theory in the general gradient approximation, by using the software ABINIT. The calculations of the total energy of a TiC supercell with boron impurity atoms showed that the latter do not tend to form clusters in titanium carbide. The equilibrium distances between the adjacent planes of titanium atoms were found to increase in the presence of the boron impurity. The electronic spectra of TiC supercells with various numbers and positions of boron impurity atoms are analyzed. The presence of boron impurity atoms is found to result in the appearance of a subband of their electron states, which is located between the local electronic spectra of the 2s and 2p carbon states by about 0.24 Hartree below the Fermi level. The coordination positions of boron impurity atoms affect only the shape and half-width of their electronic subband. An insignificant increase in the electron density of states just below the Fermi level also takes place. The bulk modulus of a titanium carbide supercell with boron impurity atoms is calculated and analyzed.

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Section: Atomic Structurementioning

confidence: 88%

Section: Electronic Structurementioning

confidence: 99%