Concepedia

Band engineering and crystal field screening in thermoelectric Mg<sub>3</sub>Sb<sub>2</sub>

Xiaojian Tan, Guoqiang Liu, Haoyang Hu, Hezhu Shao, Jingtao Xu, Jun Jiang

Journal of Materials Chemistry A · 2019 · 57 citations · 38 references

DOI

Concepts

Abstract

Based on careful analysis of local chemical bonding, valence band convergence is designed in Mg<sub>3</sub>Sb<sub>2</sub> by crystal field screening.

References

38

Generalized Gradient Approximation Made Simple

John P. Perdew, Kieron Burke, Matthias Ernzerhof · Physical Review Letters · 1996 · 203.9K citations · Full text

, , +19

Efficient iterative schemes for<i>ab initio</i>total-energy calculations using a plane-wave basis set

Georg Kresse, J. Furthmüller · Physical review. B, Condensed matter · 1996 · 116.1K citations

, , +17

Projector augmented-wave method

Peter E. Blöchl · Physical review. B, Condensed matter · 1994 · 87.4K citations

, , +19

From ultrasoft pseudopotentials to the projector augmented-wave method

Georg Kresse, Daniel P. Joubert · Physical review. B, Condensed matter · 1999 · 80.7K citations

, , +18

Cooling, Heating, Generating Power, and Recovering Waste Heat with Thermoelectric Systems

Lon E. Bell · Science · 2008 · 5.8K citations

, , +23