First-Principles Study of the Electronic, Vibrational Properties and Anharmonic Effects of Some Si-Based Type-II Binary Clathrates

Electronic, vibrational, and anharmonic studies on some binary clathrate A<i><sub>x</sub></i>Si<sub>136</sub> (A = Na, K, Rb, Cs; 0 &lt; <i>x</i> &#8804; 24) are theoretically presented. The Fermi energy lies in the range of 1.1 eV to 1.4 eV fo...

Full description

Bibliographic Details
Main Authors: Dong Xue, Charley W. Myles
Format: Article
Language:English
Published: MDPI AG 2019-02-01
Series:Materials
Subjects:
Online Access:https://www.mdpi.com/1996-1944/12/3/536