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.
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