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Ab initio molecular dynamic method within the framework of density functionaltheory is applied to analyze the structural and electronic properties ofcrystalline molecular hydrogen at temperature 100\,K. Pressure, paircorrelation function and band structure are calculated. The crossover ofmolecular crystalline hydrogen from the state of a semiconductor to asemimetallic and metallic state is observed upon compression in the pressurerange of 302-626\,GPa. At pressures below 361\,GPa, the molecular crystal withthe C2/c structure is a semiconductor with an indirect gap. In the pressurerange 361 - 527\,GPa, band structure of the monoclinic C2/c lattice has acharacteristic semimetalic profile with partially unoccupied valence band andpartially occupied conduction band. When compressed to pressures above544\,GPa, the structure changes from monoclinic C2/c to orthorhombic Cmca,accompanied by a sharp decrease (by more than two orders of magnitude) in thevalue of the direct gap, which is an indication of the metallic conductivity ofthe resulting structure. The metallic state is metastable and exists up to apressure of 626\,GPa.

Metallic and semimetallic states of molecular crystalline hydrogen at high pressures