铝酸钇晶体光学性质和热力学性质的第一性原理研究

doi:10.11896/cldb.22060251

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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.

Key words： first-principle electronic structure optical property thermodynamics YAlO₃(YAP)

Published: 25 May 2023 Online: 2023-05-23

CLC number:

O469

Fund:National Natural Science Foundation of China (51871158), Fundamental Research Program of Shanxi Province (202103021224268) and Taiyuan University of Science and Technology Scientific Research Initial Funding(20222006).

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	Articles by authors
	MENG Shuai
	LI Kun
	QIN Zhenxing
	ZHANG Yufei
	MA Kerong
	GONG Changwei
	YANG Wen

Cite this article:

MENG Shuai,LI Kun,QIN Zhenxing, et al. First-principles Study on Optical and Thermodynamic Properties of YAlO₃[J]. Materials Reports, 2023, 37(10): 22060251-5.

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http://www.mater-rep.com/EN/10.11896/cldb.22060251 OR http://www.mater-rep.com/EN/Y2023/V37/I10/22060251

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