Pressure-Induced B1 to B2 Phase Transition in CeN Studied by ab initio Correlation Matrix Renormalization Theory Calculations
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2025
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| author | Liu, Jun Zhang, Jianhua Yao, Yongxin Ho, Kai-Ming Wang, Cai-Zhuang |
| author_facet | Liu, Jun Zhang, Jianhua Yao, Yongxin Ho, Kai-Ming Wang, Cai-Zhuang |
| contents | We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For B1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4f quasi-particle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4f electrons and the itinerant Ce-5d and N-2p electrons below the Fermi level, consistent with XPS experiments. Upon compression, CMRT predicts a first-order B1 to B2 (CsCl-type) transition with ~11% volume collapse in agreement with experiments. Across the transition, the 4f spectral weight broadens, the 4f orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4f behavior. These features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds. |
| format | Preprint |
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arxiv_https___arxiv_org_abs_2511_14085 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | Pressure-Induced B1 to B2 Phase Transition in CeN Studied by ab initio Correlation Matrix Renormalization Theory Calculations Liu, Jun Zhang, Jianhua Yao, Yongxin Ho, Kai-Ming Wang, Cai-Zhuang Strongly Correlated Electrons We apply correlation matrix renormalization theory (CMRT) to cerium nitride (CeN) under pressure. For B1 (NaCl-type) phase, CMRT gives an equation of state consistent with ambient pressure experiments. It produces electronic density-of-state (DOS) characterized by a sharp 4f quasi-particle resonance peak pinned at the Fermi level and two subbands formed by strong hybridization between the localized Ce-4f electrons and the itinerant Ce-5d and N-2p electrons below the Fermi level, consistent with XPS experiments. Upon compression, CMRT predicts a first-order B1 to B2 (CsCl-type) transition with ~11% volume collapse in agreement with experiments. Across the transition, the 4f spectral weight broadens, the 4f orbital occupancy increases, and the hybridization with conduction states enhances, signaling a crossover from partially localized to more itinerant 4f behavior. These features are in excellent agreement with experimental observations, demonstrating that CMRT provides a parameter-free description and prediction of correlation-driven structural and electronic transitions in rare-earth compounds. |
| title | Pressure-Induced B1 to B2 Phase Transition in CeN Studied by ab initio Correlation Matrix Renormalization Theory Calculations |
| topic | Strongly Correlated Electrons |
| url | https://arxiv.org/abs/2511.14085 |