179 citations · 654 across the 11 of their papers we have counts for
11 papers
A comparative study of the high-pressure structural stability of zirconolite materials for nuclear waste immobilisation
Daniel Errandonea, Robin Turnbull, Josu Sanchez-Martin +8
We present a comparative study of the high-pressure behaviours of the nuclear waste immobilisation materials zirconolite-2M, -4M, -3O, and -3T. The materials are studied under high…
Low-symmetry polymorph of GaP upends bonding paradigms of metallic high-pressure III-V compounds
Barbara Lavina, Enrique Zanardi, Andrés Mujica +4
The pressure-induced polymorphism of binary octect compounds has long been considered a settled problem although the possible atomic disordering of some phases remains a puzzling o…
Experimental and theoretical study of SbPO4 under compression
André Luis de Jesus Pereira, David Santamaría-Pérez, Rosário Vilaplana +14
SbPO4 is a complex monoclinic layered material characterized by a strong activity of the non-bonding lone electron pair (LEP) of Sb. The strong cation LEP leads to the formation of…
Orpiment under compression: metavalent bonding at high pressure
V. P. Cuenca-Gotor, J. A. Sans, O. Gomis +9
We report a joint experimental and theoretical study of the structural, vibrational, and electronic properties of layered monoclinic arsenic sulfide (alpha-As2S3), aka mineral orpi…
Low-energy tetrahedral polymorphs of carbon, silicon, and germanium
Andres Mujica, Chris J. Pickard, Richard J. Needs
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (…
A combined high-pressure experimental and theoretical study of the electronic band-structure of scheelite-type AWO4 (A = Ca, Sr, Ba, Pb) compounds
R. Lacomba-Perales, D. Errandonea, A. Segura +6
The optical-absorption edge of single crystals of CaWO4, SrWO4, BaWO4, and PbWO4 has been measured under high pressure up to ~20 GPa at room temperature. From the measurements we h…