In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calcul...In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton＇s method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton＇s method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO3, LaCoO3, and La2O3Fe2Se2. Our results fit quite well with the previous studies.展开更多
The three-dimensional electronic structure and the nature of Ce 4f electrons of the Kondo insulator CeRu_(4)Sn_(6)are investigated by angle-resolved photoemission spectroscopy,utilizing tunable photon energies.Our res...The three-dimensional electronic structure and the nature of Ce 4f electrons of the Kondo insulator CeRu_(4)Sn_(6)are investigated by angle-resolved photoemission spectroscopy,utilizing tunable photon energies.Our results reveal(i)the three-dimensional k-space nature of the Fermi surface,(ii)the localized-to-itinerant transition of f electrons occurs at a much high temperature than the hybridization gap opening temperature,and(iii)the“relocalization”of itinerant f-electrons below 25 K,which could be the precursor to the establishment of magnetic order.展开更多
基金supported by the National Natural Science Foundation of China(Grant No.2011CBA00108)the National Basic Research Program of China(Grant No.2013CB921700)the Foundation of LCP
文摘In order to calculate the electronic structure of correlated materials, we propose implementation of the LDA＋Gutzwiller method with Newton＇s method. The self-consistence process, efficiency and convergence of calculation are improved dramatically by using Newton＇s method with golden section search and other improvement approaches.We compare the calculated results by applying the previous linear mix method and Newton＇s method. We have applied our code to study the electronic structure of several typical strong correlated materials, including SrVO3, LaCoO3, and La2O3Fe2Se2. Our results fit quite well with the previous studies.
基金supported by the National Natural Science Foundation of China(Grant Nos.12074436 and 11574402)the Science and Technology Innovation Program of Hunan Province(No.2022RC3068)the open project of Beijing National Laboratory for Condensed Matter Physics(Grant No.ZBJ2106110017).
文摘The three-dimensional electronic structure and the nature of Ce 4f electrons of the Kondo insulator CeRu_(4)Sn_(6)are investigated by angle-resolved photoemission spectroscopy,utilizing tunable photon energies.Our results reveal(i)the three-dimensional k-space nature of the Fermi surface,(ii)the localized-to-itinerant transition of f electrons occurs at a much high temperature than the hybridization gap opening temperature,and(iii)the“relocalization”of itinerant f-electrons below 25 K,which could be the precursor to the establishment of magnetic order.
