The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as...The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.展开更多
用柠檬酸络合法制备了钙钛矿型 La Fe O3及 La Fe1 - x Cux O3化合物 ,测定了其对酸性红 3B等水溶性染料的光催化降解活性 .利用红外、紫外和光声光谱、正电子寿命谱及光电子能谱等技术分析了 La Fe O3的光催化性能及掺杂对其活性的影...用柠檬酸络合法制备了钙钛矿型 La Fe O3及 La Fe1 - x Cux O3化合物 ,测定了其对酸性红 3B等水溶性染料的光催化降解活性 .利用红外、紫外和光声光谱、正电子寿命谱及光电子能谱等技术分析了 La Fe O3的光催化性能及掺杂对其活性的影响 .结果表明 ,掺杂 Cu2 + 可使 La Fe展开更多
基金Project(51021063)supported by Creative Research Group of National Natural Science Foundation of ChinaProject(2011CB610401)supported by National Basic Research Program of ChinaProject(2014M552150)supported by Postdoctoral Science Foundation of China
文摘The structural, elastic and electronic properties of Cu-X compounds in the Cu-X(X =Al, Be, Mg, Sn, Zn and Zr) systems were predicted systematically by first-principles calculations. The ground state properties such as lattice constant, bulk modulus(B)and it's pressure derivative(B') were predicted by fitting a four-parameter Birch–Murnaghan equation and the elastic constants(cij′s)are determined by an efficient strain-stress method. The calculated lattice parameters and cij′s of these binary compounds agree well with the available experimental data in the literature. In addition, elastic properties of polycrystalline aggregates including bulk modulus(B), shear modulus(G), elastic modulus(E), B/G(bulk/shear) ratio, and anisotropy ratio(AU) are calculated and compared with the experimental and theoretical results available in the literature. Based on electronic density of states(DOS) analysis, it can be revealed that all the compounds in the present work are metallic in nature.
文摘用柠檬酸络合法制备了钙钛矿型 La Fe O3及 La Fe1 - x Cux O3化合物 ,测定了其对酸性红 3B等水溶性染料的光催化降解活性 .利用红外、紫外和光声光谱、正电子寿命谱及光电子能谱等技术分析了 La Fe O3的光催化性能及掺杂对其活性的影响 .结果表明 ,掺杂 Cu2 + 可使 La Fe
