The Lieb lattice is fundamental in condensed matter physics for hosting exotic electronic and topological states.Through high-throughput computational screening of 1470 binary metal-inorganic frameworks(MIFs),we ident...The Lieb lattice is fundamental in condensed matter physics for hosting exotic electronic and topological states.Through high-throughput computational screening of 1470 binary metal-inorganic frameworks(MIFs),we identified 24 stable Lieb lattice structures,including 22 new materials.These comprise 15 nonmagnetic,2 ferromagnetic(FM)half-metals,and 7 antiferromagnetic semiconductors,with critical temperatures reaching 877 K.Key electronic features include flat bands,Dirac cones,and van Hove singularities.HfCl_(2)and WO_(2)are FM half-metals with large spin gaps(5.37 eV and 3.57 eV),enabling full spin polarization.Be_(2)C and ReF_(2)exhibit nodal loops and quasi-flat bands,respectively,hosting nontrivial topology confirmed by edge-state analysis.NineMIFs are zerodimensional electrides with work functions as low as 2.64 eV.Thirteen structures are ground-state phases,ensuring stability.These Lieb lattices offer promising platforms for high-temperature electronic,spintronic,and topological applications.展开更多
基金supported by the National Natural Science Foundation for Distinguished Young Scholars (22225301, 22503091)the Anhui Provincial Natural Science Foundation (2308085QB51)+2 种基金the CAS Project for Young Scientists in Basic Research (YSBR-004)the Strategic Priority Research Program of the Chinese Academy of Sciences (XDB0450101)the Fundamental Research Funds for the Central Universities (WK9990000153). We thank the support from the Super Computer Centre of University of Science and Technology of China and Supercomputing Center of Chinese Academy of Sciences.
文摘The Lieb lattice is fundamental in condensed matter physics for hosting exotic electronic and topological states.Through high-throughput computational screening of 1470 binary metal-inorganic frameworks(MIFs),we identified 24 stable Lieb lattice structures,including 22 new materials.These comprise 15 nonmagnetic,2 ferromagnetic(FM)half-metals,and 7 antiferromagnetic semiconductors,with critical temperatures reaching 877 K.Key electronic features include flat bands,Dirac cones,and van Hove singularities.HfCl_(2)and WO_(2)are FM half-metals with large spin gaps(5.37 eV and 3.57 eV),enabling full spin polarization.Be_(2)C and ReF_(2)exhibit nodal loops and quasi-flat bands,respectively,hosting nontrivial topology confirmed by edge-state analysis.NineMIFs are zerodimensional electrides with work functions as low as 2.64 eV.Thirteen structures are ground-state phases,ensuring stability.These Lieb lattices offer promising platforms for high-temperature electronic,spintronic,and topological applications.
