title: Phase transitions in rare earth tellurides under pressure.
abstract: Using first-principles calculations we have studied the valence and structural transitions of the rare earth monotellurides RTe (R = Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm and Yb) under pressure. The self-interaction corrected local spin-density approximation is used to establish the ground state valence configuration as a function of volume for the RTe in both the NaCl (B1) and CsCl (B2) structures. We find that in ambient conditions all the RTe are stabilized in the B1 structure. A trivalent (R(3+)) rare earth ground state is predicted for the majority of the RTe, with the exception of SmTe, EuTe, DyTe, TmTe and YbTe, where the fully localized divalent (R(2+)) rare earth configuration is found to be energetically most favourable. Under pressure, the trivalent RTe undergo structural transitions to the B2 structure without associated valence transition. The divalent RTe on the other hand are characterized by a competition between the structural and electronic degrees of freedom, and it is the degree of f-electron delocalization that determines the sequence of phase transitions. In EuTe and YbTe, where respectively the half-filled and filled shells result in a very stable divalent configuration, we find that it is the structural B1 → B2 transition that occurs first, followed by the R(2+) → R(3+) valence transition at even higher pressures. In SmTe, DyTe and TmTe, the electronic transition occurs prior to the structural transition. With the exception of YbTe, the calculated transition pressures are found to be in good agreement with experiment.
authors.affiliation: Daresbury Laboratory, Warrington WA4 4AD, UK.
authors.forename: L
authors.initials: L
authors.lastname: Petit
authors.forename: A
authors.initials: A
authors.lastname: Svane
authors.forename: M
authors.initials: M
authors.lastname: Lüders
authors.forename: Z
authors.initials: Z
authors.lastname: Szotek
authors.forename: G
authors.initials: G
authors.lastname: Vaitheeswaran
authors.forename: V
authors.initials: V
authors.lastname: Kanchana
authors.forename: W M
authors.initials: WM
authors.lastname: Temmerman
mesh_terms: D003198:Computer Simulation; D004583:Electrons; D008674:Metals, Rare Earth / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D044367:Phase Transition; D011312:Pressure; D013691:Tellurium / Q000737:chemistry*
chemical_list: D008674:Metals, Rare Earth; D013691:Tellurium