CAJ | 학술논문

基于第一性原理密度泛函理论框架下的平面波超软赝势计算方法，计算了稀土元素（La、Ce、Sm、Eu、Gd、Yb）掺杂锆酸锶的电子结构和光学性质，并进行了分析。计算结果表明，与掺杂前的锆酸锶结构相比，在电子结构方面，稀土元素掺杂后，费米能级穿过导带，使材料具有n型半导体的特性，且跃迁类型都属于间接性跃迁。从态密度图中可以得出，在费米能级附近的态密度主要由稀土元素贡献。光学性质方面，随着稀土元素的掺杂，静介电常数和折射率呈减小的趋势。从布居分析可得，稀土元素的掺杂，使锆酸锶体系稳定性有所提高，而La的掺入使掺杂体系的稳定性最好。
기우제일성원리밀도범함이론광가하적평면파초연안세계산방법，계산료희토원소（La、Ce、Sm、Eu、Gd、Yb）참잡고산송적전자결구화광학성질，병진행료분석。계산결과표명，여참잡전적고산송결구상비，재전자결구방면，희토원소참잡후，비미능급천과도대，사재료구유n형반도체적특성，차약천류형도속우간접성약천。종태밀도도중가이득출，재비미능급부근적태밀도주요유희토원소공헌。광학성질방면，수착희토원소적참잡，정개전상수화절사솔정감소적추세。종포거분석가득，희토원소적참잡，사고산송체계은정성유소제고，이La적참입사참잡체계적은정성최호。
Based on first principles under the framework of density functional theory, the calculation method of plane wave super soft constraint potential are calculated by rare earth elements (La, Ce, Sm, Eu, Gd, Yb) doped SZO electronic structure and optical properties, and are analyzed. The calculation results show that compared with the SZO before doping structure, in terms of the electronic structure, rare earth element doped, Fermi level through the conduction band, make the material characteristics of n type semiconductor and transition types all belong to indi?rect transition. From the state density diagram can be concluded that the density of states near the Fermi level is mainly composed of rare earth elements contribution;Optical properties of doped with rare earth elements, the static dielectric constants and refractive index showed a trend of decrease. From the layout analysis, doped with rare earth elements to SZO system stability is improved, and La added to make the stability of the mixed system is best.