A longstanding discrepancy between theoretical predictions and experimental observations on the highpressurestructural transformations of lanthanum mononitride(LaN)has posed challenges for understandingthe behavior of...A longstanding discrepancy between theoretical predictions and experimental observations on the highpressurestructural transformations of lanthanum mononitride(LaN)has posed challenges for understandingthe behavior of heavy transition metal mononitrides.Here,we systematically investigate the structural evolutionof LaN under high pressure using first-principles calculations combined with angle-dispersive synchrotron X-raydiffraction,identifying the phase transition sequence and corresponding phase boundaries.Analyses of energetics,kinetic barriers,and lattice dynamics reveal distinct mechanisms driving these transitions.These results clarifythe structural stability of LaN and offer guidance for studying other heavy transition metal mononitrides withcomplex electronic behavior under extreme conditions.展开更多
基金supported by the Natural Science Foundation of China(Grant Nos.T2325013,12474004,and 52288102)the National Key Research and Development Program of China(Grant No.2021YFA1400503)the Program for Jilin University Science and Technology Innovative Research Team。
文摘A longstanding discrepancy between theoretical predictions and experimental observations on the highpressurestructural transformations of lanthanum mononitride(LaN)has posed challenges for understandingthe behavior of heavy transition metal mononitrides.Here,we systematically investigate the structural evolutionof LaN under high pressure using first-principles calculations combined with angle-dispersive synchrotron X-raydiffraction,identifying the phase transition sequence and corresponding phase boundaries.Analyses of energetics,kinetic barriers,and lattice dynamics reveal distinct mechanisms driving these transitions.These results clarifythe structural stability of LaN and offer guidance for studying other heavy transition metal mononitrides withcomplex electronic behavior under extreme conditions.
