Using Doping to Modify the Properties of SrFeO                         3                          and SrCoO                         3                          Oxides: DFT Calculations of the Electronic Structure

I. I. Gainutdinov; A. P. Nemudry; I. L. Zilberberg

doi:10.1134/S002247661902001X

Using Doping to Modify the Properties of SrFeO ₃ and SrCoO ₃ Oxides: DFT Calculations of the Electronic Structure

I. I. Gainutdinov, A. P. Nemudry, I. L. Zilberberg

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

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Аннотация

The substitution of A and B cations in SrFeO ₃ and SrCoO ₃ oxides with the perovskite structure ABO ₃ is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant.

Язык оригинала	английский
Страницы (с-по)	171-178
Число страниц	8
Журнал	Journal of Structural Chemistry
Том	60
Номер выпуска	2
DOI	https://doi.org/10.1134/S002247661902001X
Состояние	Опубликовано - 1 февр. 2019
Опубликовано для внешнего пользования	Да

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10.1134/S002247661902001X

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title = "Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure",

abstract = " The substitution of A and B cations in SrFeO 3 and SrCoO 3 oxides with the perovskite structure ABO 3 is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant. ",

keywords = "density functional theory, electronic structure, ion charges, perovskites, strontium cobaltite, strontium ferrite",

author = "Gainutdinov, {I. I.} and Nemudry, {A. P.} and Zilberberg, {I. L.}",

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Gainutdinov, II, Nemudry, AP & Zilberberg, IL 2019, 'Using Doping to Modify the Properties of SrFeO ₃ and SrCoO ₃ Oxides: DFT Calculations of the Electronic Structure', Journal of Structural Chemistry, том. 60, № 2, стр. 171-178. https://doi.org/10.1134/S002247661902001X

Using Doping to Modify the Properties of SrFeO ₃ and SrCoO ₃ Oxides: DFT Calculations of the Electronic Structure. / Gainutdinov, I. I.; Nemudry, A. P.; Zilberberg, I. L.

В: Journal of Structural Chemistry, Том 60, № 2, 01.02.2019, стр. 171-178.

Результат исследования: Научные публикации в периодических изданиях › статья › рецензирование

TY - JOUR

T1 - Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure

AU - Gainutdinov, I. I.

AU - Nemudry, A. P.

AU - Zilberberg, I. L.

PY - 2019/2/1

Y1 - 2019/2/1

N2 - The substitution of A and B cations in SrFeO 3 and SrCoO 3 oxides with the perovskite structure ABO 3 is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant.

AB - The substitution of A and B cations in SrFeO 3 and SrCoO 3 oxides with the perovskite structure ABO 3 is studied using ab initio DFT calculations in terms of their effect on the structural and electronic properties of these compounds. It is shown that the main effect of Nb, Ta, Mo, W substituents refers to the local increase of the cohesive energy (the decrease of the total energy) of the oxides. This change may reach 10 kJ/mol per 1% of the B dopant.

KW - density functional theory

KW - electronic structure

KW - ion charges

KW - perovskites

KW - strontium cobaltite

KW - strontium ferrite

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U2 - 10.1134/S002247661902001X

DO - 10.1134/S002247661902001X

M3 - Article

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VL - 60

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EP - 178

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

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