{"title":"通过第一性原理研究探索双包晶石 Ca2TMIrO6(TM = Fe、Co)的结构、电子、磁性和磁光特性","authors":"I. Touaibia, A. Bouguerra, W. Guenez, F. Chemam","doi":"10.5488/CMP.26.43702","DOIUrl":null,"url":null,"abstract":"This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca2FeIrO6 and Ca2CoIrO6 with monoclinic structure (space group P21/c) in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca2FeIrO6 and Ca2CoIrO6 exhibit a monoclinic structure (space group P21/c). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00 μB for Ca2FeIrO6 and 4.00 μB for Ca2CoIrO6 by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca2FeIrO6 and Ca2CoIrO6. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is 1.3º at 4.82 eV and -1.21º at 4.3 eV, and the ellipticity angle is -1.21º at 4.3 eV for Ca2FeIrO6. In the case of Ca2CoIrO6, the Kerr rotation angle is -1.04º at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.9000,"publicationDate":"2024-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites Ca2TMIrO6 (TM = Fe, Co) through first principles study\",\"authors\":\"I. Touaibia, A. Bouguerra, W. Guenez, F. Chemam\",\"doi\":\"10.5488/CMP.26.43702\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca2FeIrO6 and Ca2CoIrO6 with monoclinic structure (space group P21/c) in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca2FeIrO6 and Ca2CoIrO6 exhibit a monoclinic structure (space group P21/c). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00 μB for Ca2FeIrO6 and 4.00 μB for Ca2CoIrO6 by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca2FeIrO6 and Ca2CoIrO6. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is 1.3º at 4.82 eV and -1.21º at 4.3 eV, and the ellipticity angle is -1.21º at 4.3 eV for Ca2FeIrO6. In the case of Ca2CoIrO6, the Kerr rotation angle is -1.04º at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies.\",\"PeriodicalId\":10528,\"journal\":{\"name\":\"Condensed Matter Physics\",\"volume\":null,\"pages\":null},\"PeriodicalIF\":0.9000,\"publicationDate\":\"2024-01-17\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Condensed Matter Physics\",\"FirstCategoryId\":\"101\",\"ListUrlMain\":\"https://doi.org/10.5488/CMP.26.43702\",\"RegionNum\":4,\"RegionCategory\":\"物理与天体物理\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"PHYSICS, CONDENSED MATTER\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Condensed Matter Physics","FirstCategoryId":"101","ListUrlMain":"https://doi.org/10.5488/CMP.26.43702","RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"PHYSICS, CONDENSED MATTER","Score":null,"Total":0}
引用次数: 0
摘要
本研究旨在探索具有单斜结构(空间群 P21/c)的双过氧化物 Ca2FeIrO6 和 Ca2CoIrO6 的电子、磁性和磁光特性,以研究它们在自旋电子和光伏设备中的潜在应用。计算采用密度泛函理论中的全电位线性化增强平面波。对于电子交换相关函数,我们使用了广义梯度近似(GGA)和 GGA+U(哈伯德势)以及自旋轨道耦合(SOC)。研究表明,Ca2FeIrO6 和 Ca2CoIrO6 呈现单斜结构(空间群 P21/c)。通过使用 GGA+U 近似法,结构弛豫显示这两个体系都具有反铁磁性,Ca2FeIrO6 的磁矩约为 6.00 μB,Ca2CoIrO6 的磁矩约为 4.00 μB。GGA 和 GGA+U 的结果预测了 Ca2FeIrO6 和 Ca2CoIrO6 的半金属行为。通过研究克尔旋转和椭圆旋转的变化,研究了磁光极性克尔效应(MOKE)。对于 Ca2FeIrO6,4.82 eV 时的克尔旋转角为 1.3º,4.3 eV 时为-1.21º,4.3 eV 时的椭圆度角为-1.21º。在 Ca2CoIrO6 中,4.05 eV 时的克尔旋转角为-1.04º;这两种化合物中显著的克尔旋转可能暗示着这些材料在光电子偏压方面的应用。上述化合物在自旋电子学及其器件(如光电子技术)领域具有潜在的应用前景。
Exploring the structural, electronic, magnetic, and magneto-optical properties of double perovskites Ca2TMIrO6 (TM = Fe, Co) through first principles study
This study is aimed at exploring the electronic, magnetic, and magneto-optical properties of double perovskites Ca2FeIrO6 and Ca2CoIrO6 with monoclinic structure (space group P21/c) in order to examine their potential applications in spintronic and photovoltaic devices. The calculations were done using the full-potential linearized augmented plane wave within the density functional theory. For the electronic exchange-correlation function, we used the generalized gradient approximation (GGA) and GGA+U (Hubbard potential), and spin-orbit coupling (SOC). The study showed that Ca2FeIrO6 and Ca2CoIrO6 exhibit a monoclinic structure (space group P21/c). The structure relaxation shows an antiferromagnetic behavior in both systems with a magnetic moment of about 6.00 μB for Ca2FeIrO6 and 4.00 μB for Ca2CoIrO6 by using GGA+U approximation. The results of GGA and GGA+U predict the half-metallic behavior of Ca2FeIrO6 and Ca2CoIrO6. The magneto-optical polar Kerr effect (MOKE) was examined by studying the variation of Kerr and ellipticity rotation. The Kerr rotation angle is 1.3º at 4.82 eV and -1.21º at 4.3 eV, and the ellipticity angle is -1.21º at 4.3 eV for Ca2FeIrO6. In the case of Ca2CoIrO6, the Kerr rotation angle is -1.04º at 4.05 eV; the significant Kerr rotation in both compounds may suggest the application of these materials in optoelectronics bias. The named compounds have a potential application in the field of spintronics and its devices, such as in optoelectronics technologies.
期刊介绍:
Condensed Matter Physics contains original and review articles in the field of statistical mechanics and thermodynamics of equilibrium and nonequilibrium processes, relativistic mechanics of interacting particle systems.The main attention is paid to physics of solid, liquid and amorphous systems, phase equilibria and phase transitions, thermal, structural, electric, magnetic and optical properties of condensed matter. Condensed Matter Physics is published quarterly.