Structural stability and electrical properties of AlB2-type MnB2 under high pressure.

The structural stability and electrical properties of AlB2-type MnB2 were studied based on high pressure angle-dispersive x-ray diffraction, in situ electrical resistivity measured in a diamond anvil cell (DAC) and first-principles calculations under high pressure. The x-ray diffraction results show that the structure of AlB2-type MnB2 remains stable up to 42.6 GPa. From the equation of state of MnB2, we obtained a bulk modulus value of 169.9±3.7 GPa with a fixed pressure derivative of 4, which indicates that AlB2-type MnB2 is a hard and incompressible material. The electrical resistance undergoes a transition at about 19.3 GPa, which can be explained by a transition of manganese 3d electrons from localization to delocalization under high pressure. [ABSTRACT FROM AUTHOR]