Electronic and elastic properties of a double perovskite slab-rocksalt layer of Eu2SrAl2O7 investigated by LSDA + U

摘要：

　　The electronic structure and elastic properties of a double perovskite slab-rocksalt layer compounds of Eu2SrAl2O7 were calculated by local-(spin-) density approximation L(S) DA band theory with Hubbard term of U.We used U =7.0 eV and J =0.5 eV for the calculations.The band gap of Eu2SrAl2 O7 is 4.8 eV.Both of Eu-O and Al-O bonds have strong covalent character and Sr-O is a perfect ionic bond,The full set elastic constants indicate the elastic modulus of Eu2SrAl2O7 is 224 and 240 GPa by calculation and experiment.respectively.

关键词： A.Insulators C.Crystal structure and symmetry D.Electronic states D.Mechanical properties

作者: J.Feng B.Xiao C.Wan Z.Qu R.Zhou W.Pan

作者单位: State Key Laboratory of New Ceramics and Fine Processing, Deparament of Materials Science and Engine Department of Physics, School of Science and Engineering, Tulane University, New Orleans, 70118, USA State Key Laboratory of New Ceramics and Fine Processing, Deparament of Materials Science and Engine Key Laboratory of Advanced Materials of Precious-Nonferrous Metals, Education Ministry of china, Kun

会议类型: 国际会议

会议名称: The 6th International Conference of Molecular Simulations and Applied Informatics Technologies(第六届国际分子模拟与信息技术应用学术会议(ICMS&I))

会议地点: 南京

会议语种:英文

页码: 185-189

在线出版日期: 2012-05-13（万方平台首次上网日期，不代表论文的发表时间）