Cubic and tetragonal perovskites from the random phase approximation

被引：11
作者：
Jia, Fanhao [1 ,2 ]
Kresse, Georg [3 ,4 ]
Franchini, Cesare [3 ,4 ,5 ]
Liu, Peitao [3 ,4 ]
Wang, Jian [6 ]
Stroppa, Alessandro [7 ]
Ren, Wei [1 ,2 ]
机构：
[1] Shanghai Univ, Dept Phys, Shanghai 200444, Peoples R China
[2] Shanghai Univ, Int Ctr Quantum & Mol Struct, Shanghai 200444, Peoples R China
[3] Univ Vienna, Fac Phys, Sensengasse 8-12, A-1090 Vienna, Austria
[4] Univ Vienna, Ctr Computat Mat Sci, Sensengasse 8-12, A-1090 Vienna, Austria
[5] Univ Bologna, Dipartimento Fis & Astron, I-40127 Bologna, Italy
[6] Univ Hong Kong, HKU UCAS Joint Inst Theoret & Computat Phys, Pokfulam Rd, Hong Kong 999077, Peoples R China
[7] Univ Aquila, Dipartimento Sci Fis & Chim, CNR SPIN, Via Vetoio, I-67100 Coppito, AQ, Italy
来源：
PHYSICAL REVIEW MATERIALS | 2019年 / 3卷 / 10期
基金：
中国国家自然科学基金;
关键词：
EXCHANGE-CORRELATION ENERGY; POWDER PROFILE REFINEMENT; RELATIVE STABILITY; ELECTRON-GAS; DENSITY; 1ST-PRINCIPLES; POLARIZATION; FUNCTIONALS; TRANSITIONS; TITANATE;
D O I：
10.1103/PhysRevMaterials.3.103801
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
Evaluating many-body correlation effects beyond the commonly applied local or semilocal density functionals has received tremendous attention over the past few years. Using the random phase approximation to describe the correlation energy combined with the exact exchange energy, we have investigated 20 cubic ABO(3)-type perovskites and three prototypical ferroelectric (tetragonal) perovskites. A quantitative analysis and comparison of the performance of various local and semilocal exchange-correlation functionals shows that the inclusion of dynamical correlation effects allows for an excellent account of the structure and energetics of complex ABO(3)-type oxides.
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页数：7
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