https://doi.org/10.1140/epjp/s13360-024-05821-9
Regular Article
Multifunctional lanthanum nitrides under high pressure
1
School of Mathematics and Physics, China University of Geosciences (Wuhan), 430074, Wuhan, China
2
College of Physics and Electronic Information, Luoyang Normal University, 471022, Luoyang, China
c
fpeng@lynu.edu.cn
d
lucheng@calypso.cn
Received:
3
September
2024
Accepted:
9
November
2024
Published online:
25
November
2024
Lanthanum nitrides are a class of multifunctional materials possessing distinctive properties that render them promising candidates for a wide variety of applications in electronic devices, optoelectronics, and energy conversion and storage. Here, we have several stable lanthanum nitrides under high pressure by using the reverse structure design method in conjunction with first-principles calculations. Our structural searches indicate that the Imm2 phase of LaN are stable at ambient pressure. Interestingly, the Imm2 phase of LaN is a semiconductor with band gap of 1.48 eV, indicating potential for application in optoelectronic device. The 
phase of 
exhibits semimetallic property with a narrow band gap of 0.09 eV at ambient pressure. The 
2 phase of 
displays promise as a high-energy material is a potential high-energy material, possessing the energy density of 2.21 kJ/g. The present findings enrich the stoichiometries of lanthanum nitrogen compounds and offer valuable insights for the further design and synthesis of multifunctional materials.
Supplementary Information The online version contains supplementary material available at https://doi.org/10.1140/epjp/s13360-024-05821-9.
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© The Author(s), under exclusive licence to Società Italiana di Fisica and Springer-Verlag GmbH Germany, part of Springer Nature 2024. Springer Nature or its licensor (e.g. a society or other partner) holds exclusive rights to this article under a publishing agreement with the author(s) or other rightsholder(s); author self-archiving of the accepted manuscript version of this article is solely governed by the terms of such publishing agreement and applicable law.
