Inclusion of the correlation short-range order in Ab initio calculations of the energy of the ground state by example of titanium monoxide TiO1.0

Kostenko, M. G.; Rempel, А. А.; Sharf, S. V.; Lukoyanov, A. V.

doi:10.1134/s0021364015140064

Cited by 17 publications

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“…In particular, in Ref. , it was found that the energy of the ground state of a compound decreases when correlational short‐range order is introduced into the structure of partially ordered modification simultaneously with long‐range order.…”

Section: Introductionmentioning

confidence: 99%

“…At the same time, the peculiarities of defect crystal structures containing vacancies, as well as their effect on the properties have not been completely explained till now. The illustrative example is nonstoichiometric titanium monoxide TiO y [2][3][4][5][6][7][8][9][10][11][12][13][14][15][16][17][18][19][20]. This compound has the basic B1 structure and contains structural vacancies both in the metal and nonmetal sublattices.…”

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confidence: 99%

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A model of order–order transition in titanium monoxide TiO_1.0

Kostenko

Sharf

Rempel

2016

Phys. Status Solidi C

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A new class of defect structures has been proposed, in which point defects of the crystal lattice occupy the sites of two different superstructures simultaneously. The formation of these structural modifications is due to the order‐order equilibrium phase transition of the second order that does not proceed completely. Using atomic‐vacancy ordering in titanium monoxide TiO1.0 as an example, we have studied the permissible ratio between the long‐range order parameters in the structural modification formed by a combination of monoclinic M5X5(mon) (space group C2/m (A2/m)) and cubic M5X5(cub) (space group Pmtrue3¯m) superstructures. With the use of thermodynamic calculations it was shown that the proposed structural modification is equilibrium and should exist instead of the supposed high‐temperature cubic phase Ti5O5(cub).

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Section: Introductionmentioning

confidence: 99%