Prediction of Van Hove singularity systems in ternary borides
作者机构：Department of PhysicsXiamen University361005 XiamenChina Department of Physics and AstronomyIowa State UniversityAmesIA 50011USA Department of ChemistryIowa State UniversityAmesIA 50011USA Ames National LaboratoryU.S.Department of EnergyAmesIA 50011USA
出 版 物：《npj Computational Materials》 (计算材料学（英文）)
年 卷 期：2023年第9卷第1期
页 面：247-257页
核心收录：
学科分类：08[工学] 080502[工学-材料学] 0805[工学-材料科学与工程（可授工学、理学学位）]
基 金：Y.S.acknowledges support from the National Natural Science Foundation of China(Grant No.42374108) the Fundamental Research Funds for the Central Universities(20720230014) the Youth Innovation Fund of Xiamen The work at Iowa State University was supported by National Science Foundation Awards No.DMR-2132666.Shaorong Fang from the Information and Network Center of Xiamen University is acknowledged for his help with high-performance computing
摘 要：A computational search for stable structures among bothαandβphases of ternary ATB4 borides(A=Mg,Ca,Sr,Ba,Al,Ga,and Zn,T is 3d or 4d transition elements)has been *** found thatα-ATB4 compounds with A=Mg,Ca,Al,and T=V,Cr,Mn,Fe,Ni,and Co form a family of structurally stable or almost stable *** systems are metallic in non-magnetic states and characterized by the formation of the localized molecular-like state of 3d transition metal atom dimers,which leads to the appearance of numerous Van Hove singularities in the electronic *** closeness of such singularities to the Fermi level can be easily tuned by electron *** the atoms in the middle of the 3d row(Cr,Mn,and Fe),these singularities led to magnetic instabilities and magnetic ground states with a weakly metallic or semiconducting *** states appear as non-trivial coexistence of the different spin ladders formed by magnetic dimers of 3d *** magnetic states can be characterized as an analog of the spin glass *** attempts to produce MgFeB4 and associated challenges are discussed,and promising directions for further synthetic studies are formulated.
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