Phonon lifetimes from first-principles self-consistent lattice dynamics
Phonon lifetimes from first-principles self-consistent lattice dynamics
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DOI：
10.1088/0953-8984/23/44/445401
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发表时间：
2011-03
期刊：
影响因子：
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通讯作者：
P. Souvatzis
中科院分区：
文献类型：
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作者：
P. Souvatzis
从第一原理计算声子寿命通常依赖于耗时的分子动力学计算，或密度泛函微扰理论，其中假设零温度晶体结构是动态稳定的。本文提出了一种新的、有效的从第一性原理计算声子寿命的方法。该方法不局限于0 K稳定的晶体相，并且提供了比大多数相应的分子动力学计算更有效的方案。该方法基于最近发展的自洽从头算晶格动力学方法，并通过计算Li， Na， Ti和Zr的bcc相声子寿命作为代表性例子进行了验证。
Phonon lifetime calculations from first principles usually rely on time-consuming molecular dynamics calculations, or density functional perturbation theory where the zero-temperature crystal structure is assumed to be dynamically stable. Here is presented a new and effective method for calculating phonon lifetimes from first principles. This method is not limited to crystallographic phases stable at 0 K and provides a scheme more effective than most corresponding molecular dynamics calculations. The method is based on the recently developed self-consistent ab initio lattice dynamical method and is here tested by calculating the bcc phase phonon lifetimes of Li, Na, Ti and Zr as representative examples.