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| First-Principles Computational Study of the Properties of Some Silicon-based Type II Clathrate Compounds |
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| Content: |
Type II Si-based clathrate materials with alkali metal atom guests in the lattice cages have shown great promise for use as high-performance thermoelectric materials. Studying these materials can also reveal some very interesting basic physics. Here, we report the results of a systematic, first principles, theoretical and computational study of the structural, electronic, thermal and vibrational properties of some Type II Si-based clathrate materials. Our calculations are based on density functional theory and utilize the VASP code. Our predictions include the guest atom composition (x) dependence of the lattice parameters in the binary compounds AxSi136 (A=alkali metal atom, 0
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| Id: |
17 |
| Place: |
Science Building Texas Tech University, Physics & Astronomy Department, Box 41051, Lubbock, TX 79409-1051
Room: 103/106 |
| Starting date: |
| 06-Oct-2017 |
14:00 (America/Chicago) |
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| Duration: |
02h00' |
| Primary Authors: |
Mr. XUE, Dong (Department of Physics, Texas Tech University) |
| Co-Authors: |
Dr. MYLES, Charles (Department of Physics. Texas Tech University) |
| Presenters: |
Mr. XUE, Dong |
| Material: |
 Slides |
| Included in session: |
Group 3 |
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