First-principles calculations of vibrational lifetimes and decay channels: hydrogen-related modes in Si.
First-principles calculations of vibrational lifetimes and decay channels: hydrogen-related modes in Si.
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DOI：
10.1103/physrevlett.96.115504
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发表时间：
2006-03
影响因子：
8.6
通讯作者：
Damien West;S. Estreicher
中科院分区：
文献类型：
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作者：
Damien West;S. Estreicher
利用第一性原理计算了不同温度下局域振动模的振动寿命和衰减通道。我们的方法可以用来预测任何晶体中的任何正常模式的寿命的温度依赖性。在这里，我们专注于拉伸模式的H 2 *，H+（BC），和VH x HV在Si中。频率几乎相同，但寿命从4到295 ps不等。计算正确地预测了T > 50 K时的寿命，并说明了赝局域模在高频局域振动模衰减过程中的重要性。
The vibrational lifetimes and decay channels of local vibrational modes are calculated from first principles at various temperatures. Our method can be used to predict the temperature dependence of the lifetime of any normal mode in any crystal. We focus here on the stretch modes of H2*, H+(BC), and VH x HV in Si. The frequencies are almost identical, but the lifetimes vary from 4 to 295 ps. The calculations correctly predict the lifetimes for T > 50 K and illustrate the critical importance of pseudolocal modes in the decay processes of high-frequency local vibrational modes.