The first principle calculations of magnetic and thermoelectric properties of Ba2CeCoO6 with GGA and mBJ approximations

被引：18

作者：

Besbes, Anissa ^{[1
]}

Djelti, Radouan ^{[2
]}

Bestani, Benaouda ^{[1
]}

机构：

[1] Univ Mostaganem UMAB, SEA2M Lab, Mostaganem, Algeria

[2] Univ Mostaganem UMAB, Technol & Solids Properties Lab, Mostaganem, Algeria

来源：

COMPUTATIONAL CONDENSED MATTER | 2019年 / 19卷

关键词：

First-principles calculations; Double perovskite oxide; Half-metallic; Ferromagnetic; Thermoelectric properties; DOUBLE-PEROVSKITE; ELECTRONIC-STRUCTURE; THERMODYNAMIC PROPERTIES; ROOM-TEMPERATURE; MAGNETORESISTANCE; 1ST-PRINCIPLES; MN;

D O I：

10.1016/j.cocom.2019.e00380

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The magnetic and thermoelectric properties of a double perovskite Ba2CeCoO6 have been calculated by using the first principle density function theory (DFT). The FPLAPW method within the (GGA) and (mBJ) approximations is chosen in the computational approach. The Ba2CeCoO6 crystallize in cubic structure with space group Fm (3) over barm, where the lattice constant is 8.2984 angstrom. These compound exhibits the half-metallic ferromagnetic properties. A value of 1 mu B is found for the total magnetic moment with an important contribution from Co atoms. We calculated the thermoelectric properties of Ba2CeCoO6 using the Boltzmann transport equations within the DFT. Such properties are explained in terms of electrical conductivities, thermal conductivities, Seebeck coefficient, and the merit factor. Ranging from 100 to 1200 K; the figure of merit value is between [0.94-0.99] indicating that Ba2CeCoO6 is a good candidate for thermoelectric applications at high and low temperature. (c) 2019 Elsevier B.V. All rights reserved.

引用

页数：7

共 40 条

[1] Designed ferromagnetic, ferroelectric Bi2NiMnO6
Azuma, M
Takata, K
Saito, T
Ishiwata, S
Shimakawa, Y
Takano, M
[J]. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 2005, 127 (24) : 8889 - 8892
[2] Blaha P., 2018, An Augmented Plane Wave + Local Orbitals Program for Calculating Crystal Properties
[3] Review of electronic transport models for thermoelectric materials
Bulusu, A.
Walker, D. G.
[J]. SUPERLATTICES AND MICROSTRUCTURES, 2008, 44 (01) : 1 - 36
[4] Electronic structures of double perovskites Ba2MnMO6 (M = W and Re) from first-principles studies
Cheng, J.
Yang, Z. Q.
[J]. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, 2006, 243 (06): : 1151 - 1158
[5] Insight into electronic structure, magnetic, mechanical and thermodynamic properties of double perovskite Ba2MgReO6: A first-principles investigation
Dar, Sajad Ahmad
Srivastava, Vipul
Sakalle, Umesh Kumar
Pagare, Gitanjali
[J]. COMPUTATIONAL CONDENSED MATTER, 2018, 14 : 137 - 143
[6] Moderate to large magneto-optical signals in high Tc double perovskites
Das, Hena
De Raychaudhury, Molly
Saha-Dasgupta, T.
[J]. APPLIED PHYSICS LETTERS, 2008, 92 (20)
[7] Electronic structure, phonons, and dielectric anomaly in ferromagnetic insulating double pervoskite La2NiMnO6
Das, Hena
Waghmare, Umesh V.
Saha-Dasgupta, T.
Sarma, D. D.
[J]. PHYSICAL REVIEW LETTERS, 2008, 100 (18)
[8] Iridium-based double perovskites for efficient water oxidation in acid media
Diaz-Morales, Oscar
Raaijman, Stefan
Kortlever, Ruud
Kooyman, Patricia J.
Wezendonk, Tim
Gascon, Jorge
Fu, W. T.
Koper, Marc T. M.
[J]. NATURE COMMUNICATIONS, 2016, 7
[9] Magnetic properties of the fully spin-polarized Sr2CrOsO6 double perovskite: A Monte Carlo simulation
El Rhazouani, O.
Zarhri, Z.
Benyoussef, A.
El Kenz, A.
[J]. PHYSICS LETTERS A, 2016, 380 (13) : 1241 - 1246
[10] On the novel double perovskites A2Fe(Mn0.5W0.5)O6 (A= Ca, Sr, Ba). Structural evolution and magnetism from neutron diffraction data
Garcia-Ramos, Crisanto A.
Larregola, Sebastian
Retuerto, Maria
Fernandez-Diaz, Maria Teresa
Krezhov, Kiril
Antonio Alonso, Jose
[J]. SOLID STATE SCIENCES, 2018, 80 : 72 - 80

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