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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.

In: Journal of Structural Chemistry, Vol. 60, No. 2, 01.02.2019, p. 171-178.

Research output: Contribution to journal › Article › peer-review

Harvard

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, vol. 60, no. 2, pp. 171-178. https://doi.org/10.1134/S002247661902001X

APA

Gainutdinov, I. I., Nemudry, A. P., & Zilberberg, I. L. (2019). Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure. Journal of Structural Chemistry, 60(2), 171-178. https://doi.org/10.1134/S002247661902001X

Vancouver

Gainutdinov II, Nemudry AP, Zilberberg IL. Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure. Journal of Structural Chemistry. 2019 Feb 1;60(2):171-178. doi: 10.1134/S002247661902001X

Author

Gainutdinov, I. I. ; Nemudry, A. P. ; Zilberberg, I. L. / Using Doping to Modify the Properties of SrFeO 3 and SrCoO 3 Oxides: DFT Calculations of the Electronic Structure. In: Journal of Structural Chemistry. 2019 ; Vol. 60, No. 2. pp. 171-178.

BibTeX

@article{366fc15ecf8840a8996ad3b4ab85253d,
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.}",
year = "2019",
month = feb,
day = "1",
doi = "10.1134/S002247661902001X",
language = "English",
volume = "60",
pages = "171--178",
journal = "Journal of Structural Chemistry",
issn = "0022-4766",
publisher = "Springer GmbH & Co, Auslieferungs-Gesellschaf",
number = "2",

}

RIS

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

UR - http://www.scopus.com/inward/record.url?scp=85065445349&partnerID=8YFLogxK

U2 - 10.1134/S002247661902001X

DO - 10.1134/S002247661902001X

M3 - Article

AN - SCOPUS:85065445349

VL - 60

SP - 171

EP - 178

JO - Journal of Structural Chemistry

JF - Journal of Structural Chemistry

SN - 0022-4766

IS - 2

ER -

ID: 25403272