State;
Key;
Laboratory;
of;
Rare;
Earth;
Materials;
Chemistry;
and;
Applications,;
College;
of;
Chemistry;
and;
Molecular;
Engineering,;
Peking;
University,;
Beijing;
100871,;
China;
State;
Key;
Laboratory;
of;
Rare;
Earth;
Materials;
Chemistry;
and;
Applications,;
College;
of;
Chemistry;
and;
Molecular;
Engineering,;
Peking;
University,;
Beijing;
100871,;
China;
State;
Key;
Laboratory;
of;
Rare;
Earth;
Materials;
Chemistry;
and;
Applications,;
College;
of;
Chemistry;
and;
Molecular;
Engineering,;
Peking;
University,;
Beijing;
100871,;
China;
density; functional; theory,; broken-symmetry; approach,; magnetic; exchange,; molecular; magnetism,Mn(II)-NITR; complex.;