Giustino Feliciano, Yates Jonathan R, Souza Ivo, Cohen Marvin L, Louie Steven G
Department of Physics, University of California at Berkeley, Berkeley, California 94720, USA.
Phys Rev Lett. 2007 Jan 26;98(4):047005. doi: 10.1103/PhysRevLett.98.047005. Epub 2007 Jan 24.
We present a first-principles technique for investigating the electron-phonon interaction with millions of k points in the Brillouin zone, which exploits the spatial localization of electronic and lattice Wannier functions. We demonstrate the effectiveness of our technique by elucidating the phonon mechanism responsible for superconductivity in boron-doped diamond. Our calculated phonon self-energy and Eliashberg spectral function show that superconductivity cannot be explained without taking into account the finite-wave-vector Fourier components of the vibrational modes introduced by boron, as well as the breaking of the diamond crystal periodicity induced by doping.
我们提出了一种第一性原理技术，用于研究布里渊区中数百万个k点处的电子-声子相互作用，该技术利用了电子和晶格万尼尔函数的空间局域化。我们通过阐明硼掺杂金刚石中超导性的声子机制，证明了我们技术的有效性。我们计算得到的声子自能和埃利亚什贝格谱函数表明，如果不考虑硼引入的振动模式的有限波矢傅里叶分量以及掺杂引起的金刚石晶体周期性的破坏，就无法解释超导性。
