LiNbO3光学性质与热力学性质的第一性原理计算
On First-Principles Calculations of Optical and Thermodynamic Properties of LiNbO3
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摘要: 采用基于第一性原理的赝势平面波法系统计算了LiNbO3晶体的电子结构、晶格振动和热力学性质，分析了掺杂抗光散射离子Mg2＋和Sc3＋对光学性质的影响．结果表明：室温时LiNbO3晶体的恒容热容为22 J/mol · K ，600 K时，徳拜温度达到772．LiNbO3晶体中掺入Mg2＋或Sc3＋离子，导致光学性质发生明显改变，极限介电常数由4.8降低到3.7，极限折射率 n0由2.2降低到1.9．Abstract: First‐principles calculations of electronic structure ,lattice dynamic and thermodynamic proper‐ties of LiNbO3 have been performed in plane‐wave pseudopotential method .The effect of doping anti‐scat‐tering ions M g2+ and Sc3+ on optical properties has been analyzed .It is show n that the heat capacity at constant volume of the LiNbO3 crystal is 22 J/mol · K at room temperature and the Debye temperature reachs 772 at 600 K .The optical properties are changed obviously when the anti‐scattering ions Mg2+ or Sc3+ are doped in LiNbO3 crystal ,the zero frequency limit of dielectric constant is reduced from 4 .8 to 3 . 7 and the zero frequency limit of refractive index n0 is decreased from 2 .2 to 1 .9 .
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