Microscopic—Theoretical Calculations of R—Line Thermal Shifts and Broadenings of MgO：V^2＋  

作　　者：MADong－Ping MANing 

机构地区：[1]DepartmentofAppliedPhysics,SichuanUniversity,Chengdu610065,China [2]DepartmentofComputerScience,SichuanUniversity,Chengdu610064,China

出　　处：《Communications in Theoretical Physics》2002年第5期631-636,共6页理论物理通讯（英文版）

基　　金：国家自然科学基金

摘　　要：A great improvement on a previous work (Phys. Rev. B48 (1993) 14067) has been made. By taking into account all the irreducible representations and their components in the electron-phonon interaction (EPI) as well as all the levels and the admixtures of basic wavefunctions within d<SUP>3</SUP> electronic configuration, the values of all the parameters in the expressions of thermal shift (TS) and thermal broadening (TB) from EPI for the ground level, R level and R line of MgO:V<SUP>2+</SUP> have microscopically been evaluated; and then, both the TS and TB of R line and various contributions to them have uniformly been calculated. The results are in very good agreement with the experimental data. It is found that all the three terms of TS from EPI are red shifts; the term of the contribution to TS from thermal expansion is blue shift. The Raman term is the largest, and the other terms are also important for TS. The R-line TS of MgO:V<SUP>2+</SUP> comes from the first-order term of EPI. The elastic Raman scattering of acoustic phonons plays a dominant role in R-line TB of MgO:V<SUP>2+</SUP>. For calculations of both the TS and TB, it is very important to take into account all the admixtures of wavefunctions.

关 键 词：crystal fields optical properties electron-phonon interaction electronic structure thermal shift and broadening thermal expansion 

分 类 号：O736[理学—晶体学]