在密度泛函理论和线性响应的密度泛函微扰理论基础上通过第一性原理计算的方法研究了Ga掺 杂ZnO氧化物的热学参数和热学性能。计算结果表明, Ga掺杂使ZnO氧化物晶胞增大;在所研究温度范 围内,纯的ZnO和Ga掺杂的ZnO的晶格热容均随温度升高不断增大,其晶格热容在最高温度900 K分别达到16.5 Cal.mol-1K-1和 31.3 Cal.mol-1K-1。纯的ZnO和Ga掺杂的ZnO的德拜温度θD 均随温度升高不断增大。Ga掺杂在ZnO中引入了新的振动模式。

The thermal constants and thermal transport properties of the Ga doped wurtzite type ZnO were investigated by ab-initial calculations based on the density functional theory as well as the linear response density perturbation functional theory. The results show that the Ga doped wurtzite type ZnO has increased lattice. The lattice heat capacity increases with increasing temperature for both systems, and the heat capacities reach 16.5 Cal.mol-1K-1 and 31.3 Cal.mol-1K-1 for the pure ZnO and the Ga doped ZnO at 900 K, respectively. The Debye temperature increases with increasing temperature for both systems. There are new vibrational modes that is introduced by Ga doping.