High-pressure band structure and structural stability of EuTe

Band-structure calculations were carried out to study the pressure-induced structural transitions and structural stability of the magnetic compound, EuTe. The first-principle tight-binding linear muffin-tin orbital method within the local-density approximation (LDA) was used to obtain the electronic structure and total energies both at ambient as well as at high pressures. The magnetic phase stability was determined from the total-energy calculations within the atomic-sphere approximation for both nonmagnetic and magnetic phases. It is found that the magnetic phase is more stable than the nonmagnetic phase. The pure theoretical calculations further indicate that there is a phase transition from NaCl (B1) type to CsCl (B2) type structure at around 9.89 GPa, which is comparable to the experimentally observed value of 11.0 GPa. Furthermore, the bulk modulus and magnetic moments were also estimated, which were found to be in agreement with earlier experimental results.