First principles investigation of protactinium-based oxide-perovskites for flexible opto electronic devices

查看全文 作　　者：Nazia [1]Erum;Muhammad Azhar [1,2]Iqbal

机构地区：[1]Physics Department,University of the Punjab,Quaid-e-Azam Campus,P.O.Box 54590 Lahore,Pakistan;[2]School of Science,University of Management and Technology,C-ll,Johar Town Campus,P.O.Box 54770 Lahore,Pakistan

出　　处：《Chinese Physics B》索引2017年第26卷第4期,共9页

摘　　要：The structural,elastic,mechanical,electronic,and optical properties of KPaO_3 and RbPaO_3 compounds are investigated from first-principles calculations by using the WIEN2 k code in the frame of local density approximation(LDA) and generalized gradient approximation(GGA).The calculated ground state quantities,such as lattice constant(α_0),ground state energy(E),bulk modulus(S),and their pressure derivative(B_p) are in reasonable agreement with the present analytical and previous theoretical results and available experimental data.Based on several elastic and mechanical parameters,the structural stability,hardness,stiffness and the brittle and ductile behaviors are discussed,which reveal that protactiniumbased oxide series of perovskites is mechanically stable and possesses weak resistance to shear deformation compared with resistance to unidirectional compression while flexible and covalent behaviors are dominated in them.The analysis of band profile through Trans-Blaha modified Becke-Johnson(TB-mBJ) potential highlights the underestimation of bandgap with traditional density functional theory(DFT) approximation.Specific contribution of electronic states is investigated by means of total and partial density of states and it can be evaluated that both compounds are(Γ-Γ) direct bandgap semiconductors.All fundamental optical properties are analyzed while attention is paid to absorption and reflection spectra to explore extensive absorptions and reflections of these compounds in high frequency regions.The present method represents an influential approach to calculating the whole set of elastic,mechanical,and opto-electronic parameters,which would conduce to the understanding of various physical phenomena and empower the device engineers to implement these materials in flexible opto-electronic applications. 关键词：第一性原理计算氧化物系钙钛矿光电器件柔性局域密度近似广义梯度近似弹性模量

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First principles investigation of protactinium-based oxide-perovskites for flexible opto electronic devices

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