Pressure-dependent physical properties of cubic SrΒO3(Β=Cr,Fe)perovskites investigated by density functional theory

作     者：Md Zahid Hasan Md Rasheduzzaman Khandaker Monower Hossain Md Zahid Hasan;Md Rasheduzzaman;Khandaker Monower Hossain

作者机构：Department of Electrical and Electronic EngineeringInternational Islamic University ChittagongKumiraChittagong-4318Bangladesh Department of Materials Science and EngineeringUniversity of RajshahiRajshahi-6205Bangladesh 

出 版 物：《Chinese Physics B》 (中国物理B（英文版）)

年 卷 期：2020年第29卷第12期

页      面：212-220页

核心收录：

学科分类：02[经济学] 0202[经济学-应用经济学] 020208[经济学-统计学] 07[理学] 08[工学] 080501[工学-材料物理与化学] 0805[工学-材料科学与工程（可授工学、理学学位）] 0714[理学-统计学（可授理学、经济学学位）] 070103[理学-概率论与数理统计] 0701[理学-数学] 

基　　金：Project supported by the Science Fund from the Ministry of National Science and Technology(NST) Bangladesh 

主　　题：density functional theory(DFT) effects of pressure electronic band structure optical properties 

摘      要：We perform the first-principles investigations of the structural,elastic,electronic,and optical properties of SrBO3(B=Cr,Fe)perovskites under pressure based on density functional theory(DFT).This is the first detailed pressure-dependent study of the physical properties for these *** calculated structural parameters are consistent with the existing experimental results and slightly decrease with the application of *** mechanical properties are discussed in detail and reveal that the SrCrO3 is harder than *** pressure,these compounds behave like half-metals,confirmed by their band structure and density of *** the SrCrO3 retains its half-metallic nature under pressure,SrFeO3 becomes metallic for both up-spin and down-spin *** charge density and bond overlap population reveal the covalent nature of Cr–O bond and Fe–O bond in the studied *** optical properties of SrBO3,also discussed for the first time,reveal some interesting results.