Orbital magneto-optical response of periodic insulators from first principles

作     者：Irina V.Lebedeva David A.Strubbe Ilya V.Tokatly Angel Rubio 

作者机构：Nano-Bio Spectroscopy Group and ETSFDepartamento de Física de MaterialesUniversidad del País Vasco UPV/EHU20018 San SebastiánSpain Department of PhysicsSchool of Natural SciencesUniversity of CaliforniaMercedCA 95343USA Donostia International Physics Center(DIPC)Manuel de Lardizabal 520018 San SebastiánSpain IKERBASQUEBasque Foundation for Science48011 BilbaoSpain Max Planck Institute for the Structure and Dynamics of Matter and Center for Free-Electron Laser ScienceLuruper Chaussee 14922761 HamburgGermany 

出 版 物：《npj Computational Materials》 (计算材料学（英文）)

年 卷 期：2019年第5卷第1期

页      面：874-882页

核心收录：

学科分类：07[理学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0701[理学-数学] 0801[工学-力学（可授工学、理学学位）] 0702[理学-物理学] 0812[工学-计算机科学与技术（可授工学、理学学位）] 070101[理学-基础数学] 

基　　金：We acknowledge the financial support from the European Research Council(ERC-2015-AdG-694097) Grupos Consolidados(IT578-13) European Union’s H2020 program under GA no.646259(MOSTOPHOS) no.676580(NOMAD) Spanish Ministry(MINECO)Grant no.FIS2016-79464-P 

主　　题：periodic magneto solids 

摘      要：Magneto-optical response,*** response in the presence of a magnetic field,is commonly used for characterization of materials and in optical ***,quantum mechanical description of electric and magnetic fields in crystals is not straightforward as the position operator is ill *** present a reformulation of the density matrix perturbation theory for time-dependent electromagnetic fields under periodic boundary conditions,which allows us to treat the orbital magneto-optical response of solids at the ab initio *** efficiency of the computational scheme proposed is comparable to standard linearresponse calculations of absorption spectra and the results of tests for molecules and solids agree with the available experimental data.A clear signature of the valley Zeeman effect is revealed in the continuum magneto-optical spectrum of a single layer of hexagonal boron *** present formalism opens the path towards the study of magneto-optical effects in strongly driven low-dimensional systems.