Structural phase stability of ThSb and ThAs under pressure

The high-pressure behaviour of thorium monopnictides is of considerable interest as these systems exhibit structural phase transitions under pressure. At ambient conditions these compounds crystallize in the NaCl-type (B1) structure. Experiments show that with the application of pressure these compounds transform to the CsCl-type (B2) structure. ThSb and ThAs are found to exhibit B1–B2 transition in the pressure range between 9–12 GPa and 1826 GPa respectively. In this work, we present the electronic and high-pressure behaviour of ThAs and ThSb performed using the tight-binding linear muffin-tin orbital method. The total energies within the atomic sphere approximation were calculated as a function of volume for both the B1 and B2 structures. The total energy calculations reveal that both ThSb and ThAs are stable in the B1 structure at ambient conditions and undergo structural transition to the B2 structure at pressures 78 and 240 kbar respectively, which are in good agreement with the experimental values. The calculated values of equilibrium lattice parameter and the transition pressure are found to be in good agreement with the experimental results.