MnS is the limiting component of the dilute
magnetic semiconductors Cd1-xMnxS and
Zn1-xMnxS.
These compounds exhibit outstanding magneto-optical properties.
MnS is the limiting component of the dilute
magnetic semiconductors Cd1-xMnxS and
Zn1-xMnxS.
These compounds exhibit outstanding magneto-optical properties.
MnS is an important component in steel manufacture.
MnS (and sulphides in general) have considerable geological relevance.
The electronic structure of transition metal sulphides/oxides is
notoriously difficult to calculate due to the unpaired electrons.
Conventional solid state physics methods (e.g. density functional
theory) are unsuccessful in this area, often predicting a metallic
rather than an insulating state!!!
Hartree-Fock theory, which is a traditional ab initio technique
for describing chemical bonding, has only recently been extended to solids in
the program CRYSTAL.
CRYSTAL has been used to predict successfully the correct electronic and
magnetic structure of a number of transition metal oxides.
Numerical accuracy can be made high enough to study energy differences
of 10-6 hartrees per cell!!
Our objective is to answer the question:
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