Exploring high-pressure FeB2: Structural and electronic properties predictions

• The high pressure structural phase of FeB2 compound is firstly investigated by the CALYPSO technique.
• A thermodynamically stable Imma phase of FeB2 is predicted at pressure above 225 GPa.
• The Imma structure is characterized by a 2D boron network containing puckered graphite-like boron layers.
• The band feature of Imma structure favors the occurrence of superconductivity.
• The calculated Pugh's ratio suggests that the Imma structure exhibits ductile mechanical property.

The high pressure (HP) structural phase of FeB2 compound is investigated by using first-principles crystal structure prediction based on the CALYPSO technique. A thermodynamically stable phase of FeB2 with space group Imma is predicted at pressure above 225 GPa, which is characterized by a layered orthorhombic structure containing puckered graphite-like boron layers. Its electronic and mechanical properties are identified and analyzed. The feature of band structures favors the occurrence of superconductivity, whereas, the calculated Pugh's ratio reveals that the HP Imma structure exhibits ductile mechanical property.