The energy landscape of magnetic materials  

作　　者：Louis Ponet Enrico Di Lucente Nicola Marzari 

机构地区：[1]Theory and Simulation of Materials(THEOS)and National Centre for Computational Design and Discovery of Novel Materials(MARVEL),École Polytechnique Fédérale de Lausanne,Lausanne 1015,Switzerland [2]Laboratory for Materials Simulations(LMS),Paul Scherrer Insititute,Villigen 5232,Switzerland

出　　处：《npj Computational Materials》2024年第1期1663-1669,共7页计算材料学(英文)

基　　金：This work is part of the OpenModel project that has received funding from the European Union’s Horizon 2020 research and innovation program under grant agreement No 953167(LP);the NCCR MARVEL,a National Centre of Competence in Research,funded by the Swiss National Science Foundation(grant number 205602);Calculations were made possibile by a grant from the Swiss National Supercomputing Centre(CSCS)on the Swiss share of the LUMI system under project ID 465000106.

摘　　要：Magnetic materials can display many solutions to the electronic-structure problem,corresponding to different local or global minima of the energy functional.In Hartree-Fock or density-functional theory different single-determinant solutions lead to different magnetizations,ionic oxidation states,hybridizations,and inter-site magnetic couplings.The vast majority of these states can be fingerprinted through their projection on the atomic orbitals of the magnetic ions.We have devised an approach that provides an effective control over these occupation matrices,allowing us to systematically explore the landscape of the potential energy surface.We showcase the emergence of a complex zoology of self-consistent states;evenmore so when semi-local density-functional theory is augmented-and typically made more accurate-by Hubbard corrections.Such extensive explorations allow to robustly identify the ground state of magnetic systems,and to assess the accuracy(or not)of current functionals and approximations.

关 键 词：SURFACE OCCUPATION CORRECTION 

分 类 号：O17[理学—数学]