Electronic, Vibrational, and Structural Properties of the Natural Mineral Ferberite (FeWO): A High-Pressure Study.

This paper reports an experimental high-pressure study of natural mineral ferberite (FeWO) up to 20 GPa using diamond-anvil cells. First-principles calculations have been used to support and complement the results of the experimental techniques. X-ray diffraction patterns show that FeWO crystallizes in the wolframite structure at ambient pressure and is stable over a wide pressure range, as is the case for other wolframite AWO (A = Mg, Mn, Co, Ni, Zn, or Cd) compounds.

Exploring the crystal structure and properties of ytterbium orthoantimonate under high pressure.

The crystal structure of YbSbO was determined from powder X-ray diffraction data using the Rietveld method. YbSbO is found to be monoclinic and isostructural to α-PrSbO. We have also tested the influence of pressure on the crystal structure up to 22 GPa by synchrotron powder X-ray diffraction.

First-principles study of Mn adsorbed on Au(111) and Cu(111) surfaces.

A theoretical study of the Mn trimer adsorbed on the noble metal surfaces Au(111) and Cu(111) is reported. The calculations were performed using first-principles methods within the density functional theory and the generalized gradient approximation in the collinear and non-collinear magnetic phases. The system was modeled by considering a surface unit cell of 25 atoms to improve the trimer's isolation on the surface.

High-pressure characterization of multifunctional CrVO.

The structural stability and physical properties of CrVOunder compression were studied by x-ray diffraction, Raman spectroscopy, optical absorption, resistivity measurements, andcalculations up to 10 GPa. High-pressure x-ray diffraction and Raman measurements show that CrVOundergoes a phase transition from the ambient pressure orthorhombic CrVO-type structure (Cmcm space group, phase III) to the high-pressure monoclinic CrVO-V phase, which is proposed to be isomorphic to the wolframite structure. Such a phase transition (CrVO-type → wolframite), driven by pressure, also was previously observed in indium vanadate.

Precise Characterization of the Rich Structural Landscape Induced by Pressure in Multifunctional FeVO.

We have studied the high-pressure behavior of FeVO by means of single-crystal X-ray diffraction (XRD) and density functional theory (DFT) calculations. We have found that the structural sequence of FeVO is different from that previously assumed. In particular, we have discovered a new high-pressure phase at 2.