Electronic Property and Negative Thermal Expansion Behavior of Si<sub>136-<i>x</i></sub>Ge<i><sub>x</sub></i> (<i>x</i> = 8, 32, 40, 104) Clathrate Solid Solution from First Principles

Electronic Property and Negative Thermal Expansion Behavior of Si<sub>136-<i>x</i></sub>Ge<i><sub>x</sub></i> (<i>x</i> = 8, 32, 40, 104) Clathrate Solid Solution from First Principles

We present the electronic and vibrational studies on Si<sub>136-<i>x</i></sub>Ge<i><sub>x</sub></i> (<i>x</i> = 8, 32, 40, 104) alloys, using the local density approximation (LDA) scheme. We find that a &#8220;nearly-direct&#8221; b...

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Bibliographic Details
Main Authors: Dong Xue, Charles W. Myles
Format: Article
Language:English
Published: MDPI AG 2019-06-01
Series:Nanomaterials
Subjects:
electronic density of states
phonon anharmonicity
macroscopic Grüneisen parameter
free energy
vibrational entropy
Online Access:https://www.mdpi.com/2079-4991/9/6/851

Internet

https://www.mdpi.com/2079-4991/9/6/851

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