Band gap engineering and magnetic behavior in Cd doped BaTiO3 with and without Ba-vacancy based on first-principles

作     者：Hu, Weibo Wang, Yueqin Chen, Ren Cao, Huan Liu, Yin 

作者机构：Anhui Univ Sci & Technol Sch Mech & Optoelect Phys Huainan 232001 Peoples R China Anhui Univ Sci & Technol Sch Mat Sci & Engn Huainan 232001 Peoples R China Anhui Univ Sci & Technol Anhui Int Joint Res Ctr Nano Carbon Based Mat & En Huainan 232001 Peoples R China 

出 版 物：《SOLID STATE COMMUNICATIONS》 (Solid State Commun)

年 卷 期：2025年第397卷

核心收录：

学科分类：07[理学] 0809[工学-电子科学与技术（可授工学、理学学位）] 070205[理学-凝聚态物理] 08[工学] 0805[工学-材料科学与工程（可授工学、理学学位）] 080502[工学-材料学] 0702[理学-物理学] 

基　　金：Key Projects of Support Program for Outstanding Young Talents in Colleges and Universities of Anhui Prov-ince Key Research and Development and Achievement Transformation Project of Wuhu City [2023yf030] Key Technologies R&D Program of Anhui Province of China [202104a05020033] 

主　　题：Cd doping concentration Electronic structures Magnetic properties Ba vacancies First-principles calculations 

摘      要：The effects of different Cd doping concentrations on the electronic structures and magnetic properties of BaTiO3 with and without Ba vacancy (VBa) have been studied by using the spin-polarized first-principles calculations. The calculated results show that cubic BaTiO3, Ba0.875Cd0.125TiO3 and Ba0.75Cd0.25TiO3 without VBa are 1.743, 1.781, and 1.818 eV, respectively, demonstrating that the band gaps gradually increase with the increase of the Cd doping concentration. This anti-doping behavior is desired for band gap modulation and resistance switching. The Ba1-xCdxTiO3 (x = 0, 0.125, 0.25) with VBa generate novel acquired ferromagnetism due to the transition of structural phase and contraction of lattice. The total magnetic moments of Ba1-xCdxTiO3 (x = 0, 0.125, 0.25) with VBa are 2.05 mu B, 1.99 mu B, and 1.96 mu B, respectively, which decreases with the increasing of Cd doping concentration. The decrease in total magnetic moment (magnetic moment quenching) originates from the small changes in magnetic moments of O and Ti atoms, which attributes to the weakened p-d hybridization between O and Ti atoms. The Ba1-xCdxTiO3 material can be used in the fields such as magnetic storage materials and spintronics, which is of great significance for the development of new electronic devices.