金刚石中La相关缺陷的结构稳定性和电子结构

Structure Stability and Electronic Structure ofLa-related Defects in Diamonds

利用密度泛函理论(DFT)对金刚石La色心结构进行优化,并在VASP软件包中进行计算。发现金刚石LaV3结构最稳定,La原子位于三个空位中心的取代基位置。在此基础上,计算了其电子结构。测定了La和C的电荷转移、能带结构和态密度。能带中的杂质态主要由La原子的6s和5d轨道组成,激发态位于前者,基态位于后者。计算得到金刚石LaV3色心的零声子线为2.01126eV,相应的荧光波长为598.63nm。为金刚石LaV3色心的制备和应用提供了参考。

The color center of diamond LaV is optimized using density functional theory(DFT)and calculated in vienna Ab-initio simulation package(VASP)software package.The diamond LaV3 structure is the most stable where La atom stays in the substituent position of three vacant centers.Based on this stable structure,its electronic structure is calculated.The charge transfer,energy band structure,and state density of La and C are determined.The magazine states in the energy band are primarily composed of 6s and 5d orbitals of La atom,where the excited state locates in the former,and the ground state locates in the latter.The calculated zero-phonon line of the diamond LaV3 color center is 2.01126 eV,while the corresponding fluorescence wavelength is 598.63 nm.This work provides reference for preparation and application of the diamond LaV3 color center.