Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4

Details Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4 Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4

2012-01-25

arxiv.org/abs/1201.5249v1

Physical Review B 83, 134109 (2011)

Physics

Condensed Matter

Materials Science

45 pages, 12 figures, 6 tables, 62 references

Scientific paper

10.1103/PhysRevB.83.134109

We have performed experimental and theoretical studies of the structural stability of YAsO4 and YCrO4 at high pressures. X-ray diffraction experiments together with ab initio total-energy and lattice-dynamics calculations have allowed us to completely characterize a pressure-induced structural phase transition from the zircon to the scheelite structure in both compounds. Furthermore, total-energy calculations have been performed to check the relative stabilities of different candidate structures at different pressures and allow us to propose for YAsO4 the zircon \rightarrow scheelite \rightarrow SrUO4-type sequence of structures. In this sequence, sixfold arsenic coordination is attained for the SrUO4-type structure above 32 GPa. The whole sequence of transitions is discussed in comparison with YVO4, YPO4, YNbO4, YMoO4, and YTaO4. Also a comparative discussion of lattice-dynamics properties is presented. The band-gap for YAsO4 and YCrO4 and band structure for YAsO4 are also reported. Finally, the room-temperature equation of state of different compounds is also obtained.

Affiliated with

Also associated with

No associations

Rating

Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4 does not yet have a rating. At this time, there are no reviews or comments for this scientific paper.

If you have personal experience with Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4, we encourage you to share that experience with our LandOfFree.com community. Your opinion is very important and Experimental and theoretical study of structural properties and phase transitions in YAsO4 and YCrO4 will most certainly appreciate the feedback.

Rate now

Comments { 0 }

Profile ID: LFWR-SCP-O-683322