B,C,N与Pd共掺杂钛酸钡电子结构

The electronic structures of coupled B,C,N and Pd doped BaTiO_3

采用基于密度泛函理论的广义梯度近似(GGA)方法研究了(B,Pd)、(C,Pd)以及(N,Pd)共掺对BaTiO_3带隙和磁性的影响。三种掺杂方式极大改变了BaTiO_3费米面附近态密度分布,费米面附近态密度主要来源于Pd_4d和X_2p(X为B、C、N)的贡献。(B,Pd)掺杂体系的磁性主要来源于Pd_4d轨道,(C,Pd)、(N,Pd)掺杂体系的磁性主要来源于C_2p或N_2p轨道。结果表明,B/C/N与Pd共掺杂,可有效调节BaTiO_3的带隙和磁性。

Based on the density functional theory（DFT）,this paper studies the electronic structures and magnetic properties of B,C,N coupled with Pd doped BaTiO3 with the Generalized Gradient Approximation（GGA）method. The distribution of the density of states（DOS） near the Fermi level is greatly changed by all three substitutions. In addition,Pd4 d and X_2 p（X=B,C,N） contribute to the density of states near the Fermi level. For B,Pd coupled doping,the magnetism is from the Pd_4d state,while for C,Pd and N,Pd coupled doping,it is from the C_2p and N_2p states,respectively. The results show that the coupled substitution of B,C,N with Pd in BaTiO3 lattice can adjust the band gap effectively and induce magnetism,which increases the potential for BaTiO3 to be used in the photovoltaic material field and magneto-optical materials field.