| ชื่อเรื่อง | : | Electronic structure and vacancy formation of Li3N |
| นักวิจัย | : | Wu, Shunnian , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping |
| คำค้น | : | DRNTU::Engineering::Materials::Energy materials. |
| หน่วยงาน | : | Nanyang Technological University, Singapore |
| ผู้ร่วมงาน | : | - |
| ปีพิมพ์ | : | 2552 |
| อ้างอิง | : | Wu, S., Dong, Z. L., Boey, F. & Wu, P. (2009). Electronic structure and vacancy formation of Li3N. Applied Physics Letters, 94. , http://hdl.handle.net/10220/6879 , http://dx.doi.org/10.1063/1.3126449 |
| ที่มา | : | - |
| ความเชี่ยวชาญ | : | - |
| ความสัมพันธ์ | : | Applied physics letters |
| ขอบเขตของเนื้อหา | : | - |
| บทคัดย่อ/คำอธิบาย | : | The electronic structure and vacancy formation of Li3N were studied using first principles methods. We found Li3N exhibits strong ionic character with slight covalent bonding between N and Li. The Li vacancy formation energy decreases with an increase in nitrogen partial pressure, while the N vacancy formation energy increases with increasing nitrogen partial pressure. The Li(2) site vacancy is found to have the lowest formation energy under nitrogen-rich conditions. Formation of VLi(2)− brings about delocalization of valence electrons, and reduces the band gap by 0.2 eV. These results suggest potential ways to enhance vacancy concentration in Li3N for higher ionic conductivity. |
| บรรณานุกรม | : |
Wu, Shunnian , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . (2552). Electronic structure and vacancy formation of Li3N.
กรุงเทพมหานคร : Nanyang Technological University, Singapore. Wu, Shunnian , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . 2552. "Electronic structure and vacancy formation of Li3N".
กรุงเทพมหานคร : Nanyang Technological University, Singapore. Wu, Shunnian , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . "Electronic structure and vacancy formation of Li3N."
กรุงเทพมหานคร : Nanyang Technological University, Singapore, 2552. Print. Wu, Shunnian , Dong, Zhili , Boey, Freddy Yin Chiang , Wu, Ping . Electronic structure and vacancy formation of Li3N. กรุงเทพมหานคร : Nanyang Technological University, Singapore; 2552.
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