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在密度泛函理论和线性响应的密度泛函微扰理论基础上的第一性原理计算的方法研究了Ca掺杂对纤锌矿结构氧化物Zn O热学参数和热学性能的影响.研究结果表明,Ca掺杂Zn O氧化物晶格a,b,c轴均有所增大;在计算温度区间,纯的Zn O和Ca掺杂的Zn O的晶格热容均随温度升高不断增大;Ca掺杂的Zn O具有较高的晶格热容;纯的Zn O和Ca掺杂的Zn O的晶格热容在最高温度900K分别达到16.5Cal.mol-1K-1和31.7 Cal.mol-1K-1.纯的Zn O和Ca掺杂的Zn O的德拜温度θD均随温度升高不断增大,Ca掺杂的Zn O的德拜温度θD均高于纯的Zn O.Ca掺杂在Zn O中引入了新的振动模式.Ca掺杂Zn O氧化物应该具有较高的晶格热导率.
First-principles calculations based on density functional theory and linear-function-based density functional theory perturbed the effect of Ca doping on the thermal parameters and thermal properties of wurtzite Zn 2 O. The results show that , And the lattice a, b, c axes of Ca-doped Zn O oxide all increase. In the calculated temperature range, the lattice heat capacities of pure Zn O and Ca doped Zn O increase with increasing temperature The lattice heat capacities of pure ZnO and Ca-doped ZnO reached 16.5Cal.mol-1K-1 and 31.7Cal, respectively, at the maximum temperature of 900K .mol-1K-1. The Debye temperatures θD of pure Zn O and Ca-doped Zn O increase with increasing temperature, and the Debye temperature θD of Ca-doped Zn O is higher than that of pure Zn O Ca doping introduces a new mode of vibration in Zn O. Ca-doped Zn O oxides should have a higher lattice thermal conductivity.