An Ab Initio Analysis of Structural and Electronic Properties of Cubic SrSnO3

被引：2

作者：

Bezerra, Marta Maria de Moura ^{[1
]}

Oliveira, Marisa Carvalho ^{[2
]}

Mesquita, Weber Duarte ^{[1
]}

Junior, Amilton Brito da Silva ^{[3
]}

Longo, Elson ^{[2
]}

Gurgel, Maria Fernanda do Carmo ^{[1
,4
]}

机构：

[1] Fed Univ Catalao, Inst Phys, PPGCET, Ave Dr Lamartine Pinto de Avelar, BR-75704020 Catalao, Go, Brazil

[2] Univ Fed Sao Carlos, Funct Mat Dev Ctr, BR-13565905 Sao Carlos, SP, Brazil

[3] Fed Univ Catalao, Dept Min Engn, Ave Dr Lamartine Pinto de Avelar, BR-75704020 Catalao, Go, Brazil

[4] Fed Univ Catalao, Inst Chem, Ave Dr Lamartine Pinto de Avelar, BR-75704020 Catalao, Go, Brazil

来源：

ORBITAL-THE ELECTRONIC JOURNAL OF CHEMISTRY | 2021年 / 13卷 / 03期

基金：

巴西圣保罗研究基金会;

关键词：

DFT Calculations; Electronic Structure; Perovskite; Strontium Stannate (SrSnO3); CORRELATION-ENERGY; PHASE-TRANSITIONS; MSNO3; M; SR; STANNATES; CA; TEMPERATURE; SRZRO3; SRTIO3; BA;

D O I：

10.17807/orbital.v13i3.1603

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

This article reports a theoretical study on structural and electronic properties of the cubic strontium stannate (SrSnO3) using periodic quantum-mechanics calculations within the Density Functional Theory method combined with B3LYP exchange-correlation functional, as implemented in the CRYSTAL14 code. The results were analyzed using the energy level diagram, atomic orbital distributions, and electron density maps. The structural analysis confirmed the SrSnO3 cubic symmetry, and the electronic properties were associated with [SrO12] and [SnO6] clusters with distinct bonding character. Furthermore, our structural and electronic calculations are in good agreement with the available experimental data showing a mean percentage error close to 2.2% for the structural parameter and paving the avenue towards the complete understanding of the overall properties of perovskite materials.

引用

页码：227 / 231

页数：5

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