First-principles Study on Optical and Thermodynamic Properties of YAlO3
MENG Shuai1, LI Kun1, QIN Zhenxing1, ZHANG Yufei1, MA Kerong1, GONG Changwei2, YANG Wen2,*
1 School of Applied Science, Taiyuan University of Science and Technology, Taiyuan 030024, China 2 School of Materials Science and Engineering, Taiyuan University of Science and Technology, Taiyuan 030024, China
Abstract: With excellent optical and thermodynamic properties, YAlO3 (YAP) materials have potential applications in the fields of solid-state lasers and light-emitting displays. In this study, the electronic structure, and the optical and thermodynamic properties of YAP crystals were calculated by first-principles based on density functional theory. The results show that YAP is a wide band gap insulator material, the valence band mainly consists of the 2p electronic state of O atoms, and the conduction band mainly consists of the 4d electronic state of Y atoms. The wide band gap suggests that it is possible for many activated ions to be doped-a property that is conducive to the design of luminescence systems composed of different materials. The dielectric function spectrum, absorption spectrum, reflection spectrum, refractive index spectrum, and energy loss spectrum of YAP were calculated. The calculations revealed that the optical properties of YAP materials are anisotropic and directional controllable. The variation law of Debye temperature with thermodynamic temperature was determined by calculating the phonon dispersion spectrum of YAP. At 46 K, the minimum characteristic point of the Debye temperature was 571 K, stabilizing at 830 K in the high temperature limit. Thus, the temperature dependence of basic thermodynamic parameters, such as free energy, entropy, enthalpy and heat capacity, is confirmed. This study can provide basic data support for material performance research, especially for the application of YAP materials at low temperature, as the optical and thermodynamic properties of YAP materials were analyzed from an atomic viewpoint.
孟帅, 李坤, 秦振兴, 张宇飞, 马柯榕, 宫长伟, 杨雯. 铝酸钇晶体光学性质和热力学性质的第一性原理研究[J]. 材料导报, 2023, 37(10): 22060251-5.
MENG Shuai, LI Kun, QIN Zhenxing, ZHANG Yufei, MA Kerong, GONG Changwei, YANG Wen. First-principles Study on Optical and Thermodynamic Properties of YAlO3. Materials Reports, 2023, 37(10): 22060251-5.
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