From Slater to Mott physics by epitaxially engineering electronic correlations in oxide interfaces  

作　　者：Carla Lupo Evan Sheridan Edoardo Fertitta David Dubbink Chris J.Pickard Cedric Weber 

机构地区：[1]Theory and Simulation of Condensed Matter,King’s College London,London,UK [2]Happy Electron Ltd,London,UK [3]Department of Materials Science and Metallurgy,University of Cambridge,Cambridge,UK [4]Advanced Institute for Materials Research,Tohoku University,Sendai,Japan

出　　处：《npj Computational Materials》2021年第1期846-851,共6页计算材料学（英文）

基　　金：C.W.was supported by grant EP/R02992X/1 from the UK Engineering and Physical Sciences Research Council(EPSRC);C.J.P.acknowledges financial support from the Engineering and Physical Sciences Research Council(Grant EP/P022596/1);This work was performed using resources provided by the ARCHER UK National Supercomputing Service and the Cambridge Service for Data Driven Discovery(CSD3)operated by the University of Cambridge Research Computing Service(www.csd3.cam.ac.uk),provided by Dell EMC and Intel using Tier-2 funding from the Engineering and Physical Sciences Research Council(capital grant EP/P020259/1);DiRAC funding from the Science and Technology Facilities Council(www.dirac.ac.uk);C.L.and E.S.are supported by the EPSRC Centre for Doctoral Training in Cross-Disciplinary Approaches to Non-Equilibrium Systems(CANES,EP/L015854/1);C.W.is grateful to Antoine Georges for discussions.

摘　　要：Using spin-assisted ab initio random structure searches,we explore an exhaustive quantum phase diagram of archetypal interfaced Mott insulators,i.e.lanthanum-iron and lanthanum-titanium oxides.In particular,we report that the charge transfer induced by the interfacial electronic reconstruction stabilises a high-spin ferrous Fe2+state.We provide a pathway to control the strength of correlation in this electronic state by tuning the epitaxial strain,yielding a manifold of quantum electronic phases,i.e.Mott-Hubbard,charge transfer and Slater insulating states.Furthermore,we report that the electronic correlations are closely related to the structural oxygen octahedral rotations,whose control is able to stabilise the low-spin state of Fe2+at low pressure previously observed only under the extreme high pressure conditions in the Earth’s lower mantle.Thus,we provide avenues for magnetic switching via THz radiations which have crucial implications for next generation of spintronics technologies.

关 键 词：SLATER LANTHANUM QUANTUM 

分 类 号：TM21[一般工业技术—材料科学与工程]