Systematic determination of a material’s magnetic ground state from first principles  

作　　者：Andres Tellez-Mora Xu He Eric Bousquet Ludger Wirtz Aldo H.Romero 

机构地区：[1]Department of Physics and Astronomy,West Virginia University,Morgantown,WV 26505-6315,USA [2]Physique Théorique des Matériaux,QMAT,CESAM,Universitéde Liège,B-4000 Sart-Tilman,Belgium [3]Physics and Materials Science Research Unit,University of Luxembourg,162a avenue de la Faïencerie,L-1511 Luxembourg,Luxembourg

出　　处：《npj Computational Materials》2024年第1期3036-3045,共10页计算材料学(英文)

基　　金：supported by the U.S.Department of Energy(DOE),Office of Science,Basic Energy Sciences(BES),under Award DE SC0021375(implementation and computational studies);E.B.acknowledges the FNRS and the Excellence of Science program(EOS“ShapeME”,No.40007525)funded by the FWO and F.R.S.-FNRS(theory and algorithm development);the CECI supercomputer facilities funded by the F.R.S-FNRS(Grant No.2.5020.1);the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region(Grant No.1117545);X.H.acknowledges financial support from F.R.S.-FNRS through the PDR Grants PROMO-SPAN(T.0107.20)We acknowledge the computational resources awarded by XSEDE,a project supported by National Science Foundation grant number ACI-1053575;We also acknowledge the Super Computing System(Thorny Flat)at WVU,which is funded in part by the National Science Foundation(NSF)Major Research Instrumentation Program(MRI)Award#1726534,and West Virginia University;funded by the Luxembourg National Research Fund(FNR),Inter Mobility 2DOPMA,Grant Reference 15627293.

摘　　要：We present a self-consistent method based on first-principles calculations to determine the magnetic ground state of materials,regardless of their dimensionality.Our methodology is founded on satisfying the stability conditions derived from the linear spin wave theory(LSWT)by optimizing the magnetic structure iteratively.We demonstrate the effectiveness of our method by successfully predicting the experimental magnetic structures of Ni_(O),FePS_(3),FeP,MnF_(2),FeCl_(2),and Cu_(O).In each case,we compared our results with available experimental data and existing theoretical calculations reported in the literature.Finally,we discuss the validity of the method and the possible extensions.

关 键 词：MAGNETIC STATE GROUND 

分 类 号：TG1[金属学及工艺—金属学]