The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density-functional calculations of LaS, LaSe, and LaTe with the general gradient approximation for exchange and correlation effects, as implemented within the full-potential linear muffin-tin orbital method. The experimental studies consist of high-pressure angle dispersive x-ray-diffraction investigations of LaS and LaSe up to a maximum pressure of $41\mathrm{GPa}$. A structural phase transition from the NaCl-type to CsCl-type crystal structure is found to occur in all cases. The experimental transition pressures are 27–28 and $19\mathrm{GPa}$ for LaS and LaSe, respectively, while the calculated transition pressures are 29, 21, and $10\mathrm{GPa}$ for LaS, LaSe, and LaTe, respectively. The calculated ground-state properties such as equilibrium lattice constant, bulk modulus and its pressure derivative, and Debye temperatures are in good agreement with experimental results. Elastic constants are predicted from the calculations.

• Received 23 January 2007

DOI:https://doi.org/10.1103/PhysRevB.75.184108