{"title":"Ba2SmMoO6 和 Ba2EuMoO6 双包晶中的自旋特性和热电性能的第一性原理研究","authors":"","doi":"10.1016/j.physb.2024.416536","DOIUrl":null,"url":null,"abstract":"<div><p>This investigation employs first-principles calculations with the Generalized Gradient Approximation (GGA) and modified Becke-Johnson (mBJ) exchange-correlation functionals, employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The main objective is to investigate the double perovskites Ba<sub>2</sub>SmMoO<sub>6</sub> and Ba<sub>2</sub>EuMoO<sub>6</sub>. We conduct a thorough analysis of the structural, electrical, magnetic, thermoelectric and optical properties of these materials. Both compounds are stable in ferromagnetic phase, according to structural studies. Ba<sub>2</sub>SmMoO<sub>6</sub> has a 3.80 eV energy gap, aligned with the W-X direction, which exhibits half-metallic behavior. On the other hand, Ba<sub>2</sub>EuMoO<sub>6</sub> has a 3.03 eV energy gap that is directly aligned with the X-X direction, using mBJ-GGA. Magnetic investigation revealed a total spin magnetic moment of 7 μB for Ba<sub>2</sub>EuMoO<sub>6</sub>, mainly due to Eu (5.98 μB) and 6 μB for Ba<sub>2</sub>SmMoO<sub>6</sub>, mainly due to Sm (4.53 μB). It was found that both materials have high Seebeck coefficients and electrical conductivities at high temperatures, with performance improving with temperature. However, the figure of merit (ZT) approaches a value of one, indicating their potential for use in thermoelectric applications at high temperatures. Ba<sub>2</sub>SmMoO<sub>6</sub> and Ba<sub>2</sub>EuMoO<sub>6</sub> are identified as highly favourable options for effective thermoelectric devices. The high UV absorption, the unique refractive and reflective properties offer potential in photonics, optical coatings, and other fields requiring precise light manipulation.</p></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":null,"pages":null},"PeriodicalIF":2.8000,"publicationDate":"2024-09-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"First-principles investigation of spin characteristics and thermoelectric properties in Ba2SmMoO6 and Ba2EuMoO6 double perovskites\",\"authors\":\"\",\"doi\":\"10.1016/j.physb.2024.416536\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<div><p>This investigation employs first-principles calculations with the Generalized Gradient Approximation (GGA) and modified Becke-Johnson (mBJ) exchange-correlation functionals, employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The main objective is to investigate the double perovskites Ba<sub>2</sub>SmMoO<sub>6</sub> and Ba<sub>2</sub>EuMoO<sub>6</sub>. We conduct a thorough analysis of the structural, electrical, magnetic, thermoelectric and optical properties of these materials. Both compounds are stable in ferromagnetic phase, according to structural studies. Ba<sub>2</sub>SmMoO<sub>6</sub> has a 3.80 eV energy gap, aligned with the W-X direction, which exhibits half-metallic behavior. On the other hand, Ba<sub>2</sub>EuMoO<sub>6</sub> has a 3.03 eV energy gap that is directly aligned with the X-X direction, using mBJ-GGA. Magnetic investigation revealed a total spin magnetic moment of 7 μB for Ba<sub>2</sub>EuMoO<sub>6</sub>, mainly due to Eu (5.98 μB) and 6 μB for Ba<sub>2</sub>SmMoO<sub>6</sub>, mainly due to Sm (4.53 μB). It was found that both materials have high Seebeck coefficients and electrical conductivities at high temperatures, with performance improving with temperature. However, the figure of merit (ZT) approaches a value of one, indicating their potential for use in thermoelectric applications at high temperatures. Ba<sub>2</sub>SmMoO<sub>6</sub> and Ba<sub>2</sub>EuMoO<sub>6</sub> are identified as highly favourable options for effective thermoelectric devices. The high UV absorption, the unique refractive and reflective properties offer potential in photonics, optical coatings, and other fields requiring precise light manipulation.</p></div>\",\"PeriodicalId\":20116,\"journal\":{\"name\":\"Physica B-condensed Matter\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":2.8000,\"publicationDate\":\"2024-09-11\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Physica B-condensed Matter\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://www.sciencedirect.com/science/article/pii/S0921452624008779\",\"RegionNum\":3,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q2\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Physica B-condensed Matter","FirstCategoryId":"101","ListUrlMain":"https://www.sciencedirect.com/science/article/pii/S0921452624008779","RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q2","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
First-principles investigation of spin characteristics and thermoelectric properties in Ba2SmMoO6 and Ba2EuMoO6 double perovskites
This investigation employs first-principles calculations with the Generalized Gradient Approximation (GGA) and modified Becke-Johnson (mBJ) exchange-correlation functionals, employing the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method. The main objective is to investigate the double perovskites Ba2SmMoO6 and Ba2EuMoO6. We conduct a thorough analysis of the structural, electrical, magnetic, thermoelectric and optical properties of these materials. Both compounds are stable in ferromagnetic phase, according to structural studies. Ba2SmMoO6 has a 3.80 eV energy gap, aligned with the W-X direction, which exhibits half-metallic behavior. On the other hand, Ba2EuMoO6 has a 3.03 eV energy gap that is directly aligned with the X-X direction, using mBJ-GGA. Magnetic investigation revealed a total spin magnetic moment of 7 μB for Ba2EuMoO6, mainly due to Eu (5.98 μB) and 6 μB for Ba2SmMoO6, mainly due to Sm (4.53 μB). It was found that both materials have high Seebeck coefficients and electrical conductivities at high temperatures, with performance improving with temperature. However, the figure of merit (ZT) approaches a value of one, indicating their potential for use in thermoelectric applications at high temperatures. Ba2SmMoO6 and Ba2EuMoO6 are identified as highly favourable options for effective thermoelectric devices. The high UV absorption, the unique refractive and reflective properties offer potential in photonics, optical coatings, and other fields requiring precise light manipulation.
期刊介绍:
Physica B: Condensed Matter comprises all condensed matter and material physics that involve theoretical, computational and experimental work.
Papers should contain further developments and a proper discussion on the physics of experimental or theoretical results in one of the following areas:
-Magnetism
-Materials physics
-Nanostructures and nanomaterials
-Optics and optical materials
-Quantum materials
-Semiconductors
-Strongly correlated systems
-Superconductivity
-Surfaces and interfaces