Abstract

Electronic and lattice properties of LiBC(P63/mmc) and MgC2(P6/mmm) under a variety of compression conditions are calculated at present study. The lattice properties are optimized automatically by the first-principles molecular dynamics method. An anomalous lattice behaviour of LiBC under a-, b-axis compression is found.

Full Text
Published version (Free)

Talk to us

Join us for a 30 min session where you can share your feedback and ask us any queries you have

Schedule a call