Abstract
In La-Cr-As system, the first ternary compound La3CrAs5 has been successfully synthesized under high- pressure and high-temperature conditions. La3CrAs5 crystallizes into a hexagonal Hf5Sn3Cu-anti type structure with a space group of P 63/ mcm (No. 193) and lattice parameters of a = b = 8.9845 A and c = 5.8897 A. The structure contains face-sharing octahedral CrAs6 chains along the c -axis, which are arranged triangularly in the ab -plane and separated by a significantly large distance of 8.9845 A. The magnetic properties, resistivity and specific heat measurements were performed. La3CrAs5 exhibits a metallic state with Fermi liquid behavior at low temperatures and undergoes a ferromagnetic transition at Curie temperature T C ~50 K. First-principles theoretical studies were conducted to calculate its band structure and density of states (DOS), which indicated that the non-negligible contribution of La to the DOS near the Fermi level caused La3CrAs5 to be a three-dimensional (3D) metal. The crystal orbital Hamilton population (−COHP) was also calculated to explain the global stability and bonding characteristics in the structure of La3CrAs5.
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