magnetization calculation for LaFeO3

Posted on : October 09, 2021 (Sat) 16:39:51

by Hong Jian Zhao

Dear all,
I am testing the calculation for Pbnm LaFeO3. I am expecting to have a ferromagnetic solution with magnetization of about 20 uB [In this compound, Fe3+ have 5 d electrons, leading to local magnetic moment of ~ 5 uB; so in total we should have 20 uB in the cell containing 4 Fe ions]. However, after the calculation, I get null magnetization and the Fe is not spin polarized. Could you please help me solve this problem? Thanks in advance.


c----------------------LaFeO3----------------------------------
go data/lafeo3
c------------------------------------------------------------
c brvtyp a c/a b/a alpha beta gamma
so 10.582 1.41881 1.0107 90 90 90
c------------------------------------------------------------
c edelt ewidth reltyp sdftyp magtyp record
0.001 1.6 sra mjw mag init
c------------------------------------------------------------
c outtyp bzqlty maxitr pmix
update 1 150 0.025
c------------------------------------------------------------
c ntyp
4
c------------------------------------------------------------
c type ncmp rmt field mxl anclr conc
La 1 0 0.0 2 57 100
Fe1 1 0 0.0 2 26 100
Fe2 1 0 0.0 2 26 100
O 1 0 0.0 1 8 100
c------------------------------------------------------------
c natm
20
c------------------------------------------------------------
c atmicx atmtyp
0.990619004 0.038259000 0.250000000 La
0.009380996 0.961740971 0.750000000 La
0.490619004 0.461741000 0.750000000 La
0.509380996 0.538259029 0.250000000 La
0.500000000 0.000000000 0.000000000 Fe1
0.000000000 0.500000000 0.000000000 Fe2
0.500000000 0.000000000 0.500000000 Fe2
0.000000000 0.500000000 0.500000000 Fe1
0.212594002 0.212025002 0.546275020 O
0.787405968 0.787975013 0.453724980 O
0.712594032 0.287975013 0.453724980 O
0.287405998 0.712024987 0.546275020 O
0.787405968 0.787975013 0.046275020 O
0.212594002 0.212025002 0.953724980 O
0.287405998 0.712024987 0.953724980 O
0.712594032 0.287975013 0.046275020 O
0.586120009 0.021734999 0.750000000 O
0.413879991 0.978264987 0.250000000 O
0.086120009 0.478264987 0.250000000 O
0.913879991 0.521735013 0.750000000 O
c------------------------------------------------------------