Mn掺杂InP(111)-In极化面电子结构与磁性的第一性原理研究

本文利用密度泛函的广义梯度近似研究了Mn掺杂InP(111)-In极化面的电子结构与磁学性质。研究结果表明,随着Mn原子的掺杂位置靠近In极化面,Mn原子掺杂的形成能逐渐降低。并且所有Mn掺杂表面模型均表现出稀磁半导体特征。其原因主要在于费米能级附近的Mn-3d自旋态密度具有不对称性。通过对Mn不同掺杂位置的电子态密度、费米能级及Mn原子氧化态的对比分析发现,Mn原子的表面掺杂引起了In极化面的表面原子重构。通过对形成能与净磁矩的分析发现,所有掺杂在表面层的Mn原子的氧化态都是Mn^2+。另外,随着Mn原子掺杂位置上移,费米能级向低能级方向移动,表面体系表现出明显的的P型半导体特征。

First-principles Study on Electronic and Magnetic Properties of Mn-doped InP(111)-In Polar Surface

Using the generalized gradient approximation method of DFT,the electronic and magnetic properties of Mn-doped In P( 111)-In polar surface were investigated. Results indicate that the Mn formation energy decreased when the Mn-doped position moved up close to In polar surface. For all Mn-doped surface models,the magnetic semiconducting behavior were observed due to the asymmetrical spin density of states of the Mn-3 d state near the Fermi level. A comparative analysis for surface doping of Mn atoms at different positions,including the electron density,the Fermi level,and the oxidation state of the dopant,reveale that the incorporation of Mn atom in surface geometry resulted in the reconstruction of surface atoms.Formation energy and net magnetic moment studies suggest that the Mn atoms which was located on the surface were Mn^2 +.Additionally,as the Mn doping position moved up,the Fermi level moved to low energy level and the surface system exhibited obvious P-type semiconductor characteristics.