LaN Structural and Topological Transitions Driven by Temperature and Pressure
arXiv:2104.12879 · doi:10.1016/j.commatsci.2021.110779
Abstract
We study lanthanum mononitride LaN by first-principles calculations. The commonly reported rock-salt structure of symmetry for rare-earth monopnictides is found dynamically unstable for LaN at zero temperature. Using density functional theory and evolutionary crystal prediction, we discover a new, dynamically stable structure with symmetry at 0 K. This -LaN exhibits spontaneous electric polarization. Our ab initio molecular dynamics simulations of finite-temperature phonon spectra further suggest that LaN will undergo ferroelectric and structural transitions from to symmetry, when temperature is increased. Moreover, -LaN will transform to a tetragonal structure with symmetry at a critical pressure GPa at 0 K. Electronic structures computed with an advanced hybrid functional show that the high-temperature rock-salt LaN can change from a trivial insulator to a strong topological insulator at GPa. Together, our results indicate that when GPa, LaN can show simultaneous temperature-induced structural, ferroelectric, and topological transitions. Lanthanum monopnictides thereby provide a rich playground for exploring novel phases and phase transitions driven by temperature and pressure.
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