{"title":"Correlation driven phonon anomalies in bulk FeSe","authors":"G. Khanal, K. Haule","doi":"10.1103/physrevb.102.241108","DOIUrl":"https://doi.org/10.1103/physrevb.102.241108","url":null,"abstract":"We study the lattice dynamics of iron superconductor FeSe, and address the fundamental question of how important is proper description of fluctuating magnetic moments in metallic systems for phonon dispersion and phonon density of states. We show that Density Functional Theory (DFT)+ embedded Dynamical Mean-Field Theory (eDMFT) functional approach, which truly captures the fluctuating local moments, largely eliminates the deficiency of DFT for description of lattice dynamics in correlated metallic systems, and predicts phonon dispersion and phonon density of states in very good agreement with available X-ray data and nuclear inelastic scattering. This benchmark between eDMFT and experiment will be important for data science-driven material design, in which DFT is being replaced by beyond DFT methods.","PeriodicalId":8511,"journal":{"name":"arXiv: Strongly Correlated Electrons","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"86918092","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
A. Amorese, A. Marino, M. Sundermann, Kai Chen, Zhiwei Hu, T. Willers, F. Choueikani, P. Ohresser, J. Herrero‐Martín, S. Agrestini, C. Chen, Hong‐ji Lin, M. Haverkort, S. Seiro, C. Geibel, F. Steglich, L. Tjeng, G. Zwicknagl, A. Severing
{"title":"Possible multiorbital ground state in \u0000CeCu2Si2","authors":"A. Amorese, A. Marino, M. Sundermann, Kai Chen, Zhiwei Hu, T. Willers, F. Choueikani, P. Ohresser, J. Herrero‐Martín, S. Agrestini, C. Chen, Hong‐ji Lin, M. Haverkort, S. Seiro, C. Geibel, F. Steglich, L. Tjeng, G. Zwicknagl, A. Severing","doi":"10.1103/physrevb.102.245146","DOIUrl":"https://doi.org/10.1103/physrevb.102.245146","url":null,"abstract":"The crystal-field ground state wave function of CeCu$_2$Si$_2$ has been investigated with linear polarized $M$-edge x-ray absorption spectroscopy from 250mK to 250K, thus covering the superconducting ($T_{text{c}}$=0.6K), the Kondo ($T_{text{K}}$$approx$20K) as well as the Curie-Weiss regime. The comparison with full-multiplet calculations shows that the temperature dependence of the experimental linear dichroism is well explained with a $Gamma_7^{(1)}$ crystal-field ground-state and the thermal population of excited states at around 30meV. The crystal-field scheme does not change throughout the entire temperature range thus making the scenario of orbital switching unlikely. Spectroscopic evidence for the presence of the Ce 4$f^0$ configuration in the ground state is consistent with the possibility for a multi-orbital character of the ground state. We estimate from the Kondo temperature and crystal-field splitting energies that several percents of the higher lying $Gamma_6$ state and $Gamma_7^{(2)}$ crystal-field states are mixed into the primarily $Gamma_7^{(1)}$ ground state. This estimate is also supported by re-normalized band-structure calculations that uses the experimentally determined crystal-field scheme.","PeriodicalId":8511,"journal":{"name":"arXiv: Strongly Correlated Electrons","volume":"41 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88014388","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}