Electronic Structure of Perovskite: An Ab Initio Study of the Piezoelectricity in GdNiO3

被引：0

作者：

dos Santos, C. C. ^{[1
]}

dos Santos, M. A. B. ^{[1
]}

Barbosa, J. P. ^{[1
]}

Farias, M. S. ^{[1
]}

Ferreira, J. E. V. ^{[1
]}

Almeida, R. C. O. ^{[1
]}

Lobato, M. S. ^{[1
]}

Pinheiro, J. C. ^{[1
]}

Treu-Filho, O. ^{[2
]}

Kondo, R. T. ^{[3
]}

机构：

[1] Univ Fed Para, Fac Quim, Inst Ciencias Exatas & Natur, Lab Quim Teor & Comput, CP 101101, BR-66075110 Belem, Para, Brazil

[2] UNESP, Inst Quim, BR-14801140 Araraquara, SP, Brazil

[3] Univ Sao Paulo, Ctr Informat Sao Carlos, Seccao Tecn Suporte, BR-13560970 Sao Carlos, SP, Brazil

来源：

JOURNAL OF ADVANCED MATHEMATICS AND APPLICATIONS | 2013年 / 2卷 / 02期

关键词：

Ab Initio Study; Electronic Structure of Perovskite; GdNiO3; Piezoelectric Properties; GCHF Metod;

D O I：

10.1166/jama.2013.1038

中图分类号：

O1 [数学];

学科分类号：

0701 ; 070101 ;

摘要：

In a previous paper we reported a theoretical study of the piezoelectric effect in BaTiO3. In this report we studied the electronic structure of the gadolinium niquelate (GdNiO3) to investigate the piezoelectricity in this material through the Douglas-Kroll-Hess (DKH) second order scalar relativistic method. In the calculations we used the 20s14p/6s4p Gaussian basis set from literature and 29s20p14d/12s7p6d and 32s22p16d9f/19s13p9d5f basis sets for the Ni (D-5) and Gd (D-9) atoms, respectively, obtained by generator coordinate Hartree-Fock (GCHF) method, to evaluate their quality in molecular studies through the total and orbital energies (epsilon(HOMO) and epsilon(HOMO-1)) of the (NiO1+)-Ni-1 and (GdO1+)-Gd-1 fragments. Finally, these basis sets were used to calculate the total energy, the moment of dipole, and the total atomic charges from GdNiO3 in C-s space group. The analysis of those properties showed that GdNiO3 might not present piezoelectric properties.

引用

页码：139 / 144

页数：6

共 50 条

[1] Synthesis under a high pressure, structure, and an electronic structure of GdNiO3 oxide
Uvarov, VM
Urubkov, IV
Nedil'ko, SA
Shevchenko, AD
Dzyats'ko, OG
Drozd, VO
METALLOFIZIKA I NOVEISHIE TEKHNOLOGII, 2005, 27 (09): : 1169 - 1177
[2] Ferromagnetism and Electronic Structure in ManganeseDoped YCrO3 Perovskite Oxide: Ab Initio Study
A. G. El hachimi
M. L. OuldNE
H. Zaari
A. Benyoussef
A. El Kenz
Journal of Superconductivity and Novel Magnetism, 2017, 30 : 483 - 488
[3] Ferromagnetism and Electronic Structure in ManganeseDoped YCrO3 Perovskite Oxide: Ab Initio Study
El Hachimi, A. G.
OuldNE, M. L.
Zaari, H.
Benyoussef, A.
El Kenz, A.
JOURNAL OF SUPERCONDUCTIVITY AND NOVEL MAGNETISM, 2017, 30 (02) : 483 - 488
[4] Ab initio study of the electronic and structural properties of CsSnI3 perovskite
Chabot, JF
Côté, M
Brière, JF
HIGH PERFORMANCE COMPUTING SYSTEMS AND APPLICATIONS, 2003, : 57 - 62
[5] Ab-initio study on the electronic properties of perovskite structure-based ferroelectrics
Aslla-Quispe, A. P.
Miwa, R. H.
Guerra, J. D. S.
FERROELECTRICS, 2018, 535 (01) : 65 - 71
[6] Electronic structure, thermomechanical and phonon properties of inverse perovskite oxide (Na3OCl): An ab initio study
Khandy, Shakeel Ahmad
Islam, Ishtihadah
Laref, Amel
Gogolin, Mathias
Hafiz, Aurangzeb K.
Siddiqui, Azher M.
INTERNATIONAL JOURNAL OF ENERGY RESEARCH, 2020, 44 (04) : 2594 - 2603
[7] Ab initio calculations of the geometry and electronic structure of point defects in ferroelectrics with a perovskite structure
O. E. Kvyatkovskiĭ
Physics of the Solid State, 2009, 51 : 982 - 990
[8] Ab Initio Calculations of the Geometry and Electronic Structure of Point Defects in Ferroelectrics with a Perovskite Structure
Kvyatkovskii, O. E.
PHYSICS OF THE SOLID STATE, 2009, 51 (05) : 982 - 990
[9] An ab initio journey into the electronic structure of Be3
Kalemos, Apostolos
MOLECULAR PHYSICS, 2024, 122 (13)
[10] Piezoelectricity of SrTiO3: An ab initio description
Erba, A.
El-Kelany, Kh. E.
Ferrero, M.
Baraille, I.
Rerat, M.
PHYSICAL REVIEW B, 2013, 88 (03)

← 1 2 3 4 5 →