Structural, electronic and elastic properties of wurtzite-structured TlxAl1−xN alloys from first principles
Structural, electronic and elastic properties of wurtzite-structured TlxAl1−xN alloys from first principles
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根据第一原理研究纤锌矿结构 TlxAl1−xN 合金的结构、电子和弹性性能
DOI：
10.1016/j.mssp.2012.03.013
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发表时间：
2012
期刊：
影响因子：
--
通讯作者：
L. Qiu
中科院分区：
文献类型：
--
作者：
Liwei Shi;Liwei Shi;Y. Duan;Xian;G. Tang;L. Qin;L. Qiu
用第一性原理赝势平面波密度泛函方法研究了纤锌矿结构的Tl_xAl_1-−_xN的结构、电子和弹性性质。合金的点阵常数很好地服从维加德定律。带隙弯曲系数表现出很强的成分依赖性。随着Tl-浓度从0到100%的变化，弹性常数及其骨料弹性模数连续变化。在x=0.33时，TlxAl1−xN合金发生了从脆性断裂到塑性流动的转变。此外，弹性波速和德拜温度都随着Tl浓度的增加而单调下降。我们对氮化铝(AlN)和氮化铊(TLN)二元情况的计算结果与以前报道的数据符合得很好。
Structural, electronic and elastic properties of wurtzite-structured thallium aluminum nitride (TlxAl1−xN) across the entire alloy composition range have been studied using first-principles pesudopotential plane-wave density functional calculations. The alloy's lattice constants obey Vegard's law well. Band-gap bowing coefficients show very strong composition dependence. Elastic constants and their aggregate elastic modulus change continuously with Tl-concentrations varying from 0 up to 100%. A transition from brittle fracture to plastic flow occurs in TlxAl1−xN alloys at about x=0.33. Further, elastic wave velocity and Debye temperature all monotonically decrease with increasing Tl concentration. Our calculated results for the binary cases, aluminum nitride (AlN) and thallium nitride (TlN), are in good agreement with previously reported data.