skip to main content
DOE PAGES title logo U.S. Department of Energy
Office of Scientific and Technical Information

Title: Monazite-type SrCr O 4 under compression

Abstract

We report a high-pressure study of monoclinic monazite-type SrCrO4 up to 26 GPa. Therein we combined x-ray diffraction, Raman, and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase transition of SrCrO4 near 8-9 GPa. Evidence of a second phase transition was observed at 10-13 GPa. The crystal structures of the high-pressure phases were assigned to the tetragonal scheelite-type and monoclinic AgMnO4-type structures. Both transitions produce drastic changes in the electronic band gap and phonon spectrum of SrCrO4. We determined the pressure evolution of the band gap for the low- and high-pressure phases as well as the frequencies and pressure dependencies of the Raman-active modes. In all three phases most Raman modes harden under compression, however the presence of low-frequency modes which gradually soften is also detected. In monazite-type SrCrO4, the band gap blueshifts under compression, but the transition to the scheelite phase causes an abrupt decrease of the band gap in SrCrO4. Calculations showed good agreement with experiments and were used to better understand the experimental results. From x-ray-diffraction studies and calculations we determined the pressure dependence of the unit-cell parameters of the different phases and their ambient-temperature equations of state. The results are compared withmore » the high-pressure behavior of other monazites, in particular PbCrO4. A comparison of the high-pressure behavior of the electronic properties of SrCrO4 (SrWO4) and PbCrO4 (PbWO4) will also be made. Lastly, the possible occurrence of a third structural phase transition is discussed.« less

Authors:
 [1];  [2];  [2];  [2];  [3];  [3];  [4];  [5];  [6];  [6];  [7];  [8]
  1. Univ. de Valencia, Valencia (Spain); Imperial College London, London (United Kingdom)
  2. Univ. de Valencia, Valencia (Spain)
  3. Univ. of Salford, Manchester (United Kingdom)
  4. Florida Intl Univ., Miami, FL (United States)
  5. Univ. of Nevada, Las Vegas, NV (United States)
  6. Univ. de La Laguna, Tenerife (Spain)
  7. Univ. of Campeche, Campeche (Mexico)
  8. Univ. of Verona and INSTM, Verona (Italy)
Publication Date:
Research Org.:
Univ. of Nevada, Las Vegas, NV (United States)
Sponsoring Org.:
USDOE National Nuclear Security Administration (NNSA), Office of Defense Programs (DP)
OSTI Identifier:
1332350
Grant/Contract Number:  
NA0001982
Resource Type:
Accepted Manuscript
Journal Name:
Physical Review B
Additional Journal Information:
Journal Volume: 94; Journal Issue: 13; Journal ID: ISSN 2469-9950
Publisher:
American Physical Society (APS)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; high pressure; X-ray diffraction; phase transition

Citation Formats

Gleissner, J., Errandonea, Daniel, Segura, A., Pellicer-Porres, J., Hakeem, M. A., Proctor, J. E., Raju, S. V., Kumar, R. S., Rodríguez-Hernández, P., Munoz, A., Lopez-Moreno, S., and Bettinelli, M. Monazite-type SrCrO4 under compression. United States: N. p., 2016. Web. https://doi.org/10.1103/PhysRevB.94.134108.
Gleissner, J., Errandonea, Daniel, Segura, A., Pellicer-Porres, J., Hakeem, M. A., Proctor, J. E., Raju, S. V., Kumar, R. S., Rodríguez-Hernández, P., Munoz, A., Lopez-Moreno, S., & Bettinelli, M. Monazite-type SrCrO4 under compression. United States. https://doi.org/10.1103/PhysRevB.94.134108
Gleissner, J., Errandonea, Daniel, Segura, A., Pellicer-Porres, J., Hakeem, M. A., Proctor, J. E., Raju, S. V., Kumar, R. S., Rodríguez-Hernández, P., Munoz, A., Lopez-Moreno, S., and Bettinelli, M. Thu . "Monazite-type SrCrO4 under compression". United States. https://doi.org/10.1103/PhysRevB.94.134108. https://www.osti.gov/servlets/purl/1332350.
@article{osti_1332350,
title = {Monazite-type SrCrO4 under compression},
author = {Gleissner, J. and Errandonea, Daniel and Segura, A. and Pellicer-Porres, J. and Hakeem, M. A. and Proctor, J. E. and Raju, S. V. and Kumar, R. S. and Rodríguez-Hernández, P. and Munoz, A. and Lopez-Moreno, S. and Bettinelli, M.},
abstractNote = {We report a high-pressure study of monoclinic monazite-type SrCrO4 up to 26 GPa. Therein we combined x-ray diffraction, Raman, and optical-absorption measurements with ab initio calculations, to find a pressure-induced structural phase transition of SrCrO4 near 8-9 GPa. Evidence of a second phase transition was observed at 10-13 GPa. The crystal structures of the high-pressure phases were assigned to the tetragonal scheelite-type and monoclinic AgMnO4-type structures. Both transitions produce drastic changes in the electronic band gap and phonon spectrum of SrCrO4. We determined the pressure evolution of the band gap for the low- and high-pressure phases as well as the frequencies and pressure dependencies of the Raman-active modes. In all three phases most Raman modes harden under compression, however the presence of low-frequency modes which gradually soften is also detected. In monazite-type SrCrO4, the band gap blueshifts under compression, but the transition to the scheelite phase causes an abrupt decrease of the band gap in SrCrO4. Calculations showed good agreement with experiments and were used to better understand the experimental results. From x-ray-diffraction studies and calculations we determined the pressure dependence of the unit-cell parameters of the different phases and their ambient-temperature equations of state. The results are compared with the high-pressure behavior of other monazites, in particular PbCrO4. A comparison of the high-pressure behavior of the electronic properties of SrCrO4 (SrWO4) and PbCrO4 (PbWO4) will also be made. Lastly, the possible occurrence of a third structural phase transition is discussed.},
doi = {10.1103/PhysRevB.94.134108},
journal = {Physical Review B},
number = 13,
volume = 94,
place = {United States},
year = {2016},
month = {10}
}

Journal Article:
Free Publicly Available Full Text
Publisher's Version of Record

Citation Metrics:
Cited by: 10 works
Citation information provided by
Web of Science

Save / Share:

Works referenced in this record:

Study of monazite under high pressure
journal, October 2010

  • Huang, Tony; Lee, Jiann-Shing; Kung, Jennifer
  • Solid State Communications, Vol. 150, Issue 37-38, p. 1845-1850
  • DOI: 10.1016/j.ssc.2010.06.042

Pressure-induced phase transition and band-gap collapse in the wide-band-gap semiconductor InTa O 4
journal, January 2016


A Raman spectroscopic study on the structural disorder of monazite–(Ce)
journal, April 2012


Luminescent properties of chromates of alkali metals
journal, May 1995

  • Belyi, M. U.; Nedel'ko, S. G.; Chukova, O. V.
  • Journal of Applied Spectroscopy, Vol. 62, Issue 3
  • DOI: 10.1007/BF02606714

High-pressure phases of group-IV, III–V, and II–VI compounds
journal, July 2003


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Quasi-hydrostatic X-ray powder diffraction study of the low- and high-pressure phases of CaWO4 up to 28 GPa
journal, October 2014


A combined high-pressure experimental and theoretical study of the electronic band-structure of scheelite-type AWO 4 (A = Ca, Sr, Ba, Pb) compounds
journal, August 2011

  • Lacomba-Perales, R.; Errandonea, D.; Segura, A.
  • Journal of Applied Physics, Vol. 110, Issue 4
  • DOI: 10.1063/1.3622322

In situ high-pressure synchrotron X-ray diffraction study of the structural stability in NdVO4 and LaVO4
journal, February 2014


Cobalt ferrite nanoparticles under high pressure
journal, August 2015

  • Saccone, F. D.; Ferrari, S.; Errandonea, D.
  • Journal of Applied Physics, Vol. 118, Issue 7
  • DOI: 10.1063/1.4928856

Anomalous High-Pressure Jahn-Teller Behavior in CuWO 4
journal, April 2012


The electronic structure of zircon-type orthovanadates: Effects of high-pressure and cation substitution
journal, August 2011

  • Panchal, V.; Errandonea, D.; Segura, A.
  • Journal of Applied Physics, Vol. 110, Issue 4, Article No. 043723
  • DOI: 10.1063/1.3626060

Raman Spectroscopy at High Pressures
journal, January 2012

  • Goncharov, Alexander F.
  • International Journal of Spectroscopy, Vol. 2012
  • DOI: 10.1155/2012/617528

Ab initiomolecular dynamics for liquid metals
journal, January 1993


Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K
journal, January 1978


High-Pressure Raman Scattering of CaWO 4 Up to 46.3 GPa: Evidence of a New High-Pressure Phase
journal, August 2014

  • Botella, Pablo; Lacomba-Perales, Raúl; Errandonea, Daniel
  • Inorganic Chemistry, Vol. 53, Issue 18
  • DOI: 10.1021/ic5012555

Photophysical and photocatalytic properties of new photocatalysts MCrO4 (M=Sr, Ba)
journal, August 2003


Calibration of the ruby pressure gauge to 800 kbar under quasi-hydrostatic conditions
journal, January 1986

  • Mao, H. K.; Xu, J.; Bell, P. M.
  • Journal of Geophysical Research, Vol. 91, Issue B5, p. 4673-4676
  • DOI: 10.1029/JB091iB05p04673

In situ high-pressure synchrotron x-ray diffraction study of CeVO 4 and TbVO 4 up to 50 GPa
journal, December 2011


Equations of State
journal, January 2000


Phase transitions in wolframite-type CdWO 4 at high pressure studied by Raman spectroscopy and density-functional theory
journal, March 2009


Complex high-pressure polymorphism of barium tungstate
journal, August 2012


Synthesis of SrCrO4 nanostructures by onion inner-coat template and their optical properties
journal, August 2008


High conductivity of Ga-doped rock-salt ZnO under pressure: Hint on deep-ultraviolet-transparent conducting oxides
journal, January 2006

  • Segura, A.; Sans, J. A.; Errandonea, D.
  • Applied Physics Letters, Vol. 88, Issue 1
  • DOI: 10.1063/1.2161392

Pressure effects on the electronic and optical properties of A WO 4 wolframites ( A   = Cd, Mg, Mn, and Zn): The distinctive behavior of multiferroic MnWO 4
journal, September 2012


Theoretical and Experimental Study of the Crystal Structures, Lattice Vibrations, and Band Structures of Monazite-Type PbCrO 4 , PbSeO 4 , SrCrO 4 , and SrSeO 4
journal, July 2015


Novel microwave initiated synthesis of Zn2SiO4 and MCrO4 (M=Ca, Sr, Ba, Pb)
journal, February 2009


Pressure-induced transition in titanium metal a systematic study of the effects of uniaxial stress
journal, January 2005

  • Errandonea, Daniel; Meng, Y.; Somayazulu, M.
  • Physica B: Condensed Matter, Vol. 355, Issue 1-4, p. 116-125
  • DOI: 10.1016/j.physb.2004.10.030

On the ferroelastic nature of the scheelite-to-fergusonite phase transition in orthotungstates and orthomolybdates
journal, April 2009


Pressure-induced phase transition in BaCrO 4
journal, June 2010


Phase Stability of Lanthanum Orthovanadate at High Pressure
journal, June 2016

  • Errandonea, Daniel; Pellicer-Porres, Julio; Martínez-García, Domingo
  • The Journal of Physical Chemistry C, Vol. 120, Issue 25
  • DOI: 10.1021/acs.jpcc.6b04782

Synthesis and Optical Spectroscopy of MnO 4 2 - -Doped Crystals of Cs 2 CrO 4 , SrCrO 4 , CsBr, and CsI
journal, March 1998

  • Schenker, Ralph P.; Brunold, Thomas C.; Güdel, Hans U.
  • Inorganic Chemistry, Vol. 37, Issue 5
  • DOI: 10.1021/ic971004g

Special points for Brillouin-zone integrations
journal, June 1976

  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Pressure effects on the structural and electronic properties of ABX4 scintillating crystals
journal, May 2008


High-pressure Raman scattering of MgMoO4
journal, September 2013


Four monazite type structures: comparison of SrCrO 4 , SrSeO 4 , PbCrO 4 (crocoite), and PbSeO 4
journal, January 1986


Effects of high-pressure on the structural, vibrational, and electronic properties of monazite-type PbCrO 4
journal, January 2012


Compression of scheelite-type SrMoO 4 under quasi-hydrostatic conditions: Redefining the high-pressure structural sequence
journal, March 2013

  • Errandonea, D.; Gracia, L.; Lacomba-Perales, R.
  • Journal of Applied Physics, Vol. 113, Issue 12
  • DOI: 10.1063/1.4798374

Room-temperature vibrational properties of potassium gadolinium double tungstate under compression up to 32GPa
journal, July 2015


High-Pressure Crystal Structure, Lattice Vibrations, and Band Structure of BiSbO 4
journal, April 2016


Theory of displacive phase transitions in minerals
journal, April 1997


Inhomogeneous Electron Gas
journal, November 1964


Hydrostatic limits of 11 pressure transmitting media
journal, March 2009

  • Klotz, S.; Chervin, J-C.; Munsch, P.
  • Journal of Physics D: Applied Physics, Vol. 42, Issue 7, Article No. 075413
  • DOI: 10.1088/0022-3727/42/7/075413

Restoring the Density-Gradient Expansion for Exchange in Solids and Surfaces
journal, April 2008


On the luminescence of the chromate (CrO42−) complex
journal, November 1980


High-pressure stability and compressibility ofAPO4 (A=La, Nd, Eu, Gd, Er, and Y) orthophosphates: An x-ray diffraction study using synchrotron radiation
journal, February 2010

  • Lacomba-Perales, R.; Errandonea, D.; Meng, Y.
  • Physical Review B, Vol. 81, Issue 6, Article No. 064113
  • DOI: 10.1103/PhysRevB.81.064113

Tuning the band gap of PbCrO4 through high-pressure: Evidence of wide-to-narrow semiconductor transitions
journal, February 2014


Lattice constants and thermal-expansion properties of the chromates and selenates of lead, strontium and barium
journal, November 1962


A beamline for high-pressure studies at the Advanced Light Source with a superconducting bending magnet as the source
journal, August 2005

  • Kunz, Martin; MacDowell, Alastair A.; Caldwell, Wendel A.
  • Journal of Synchrotron Radiation, Vol. 12, Issue 5
  • DOI: 10.1107/S0909049505020959

POWDER CELL – a program for the representation and manipulation of crystal structures and calculation of the resulting X-ray powder patterns
journal, June 1996


Sol–gel synthesis, characterization and photocatalytic properties of SrCrO4 particles
journal, April 2015


Exploring the high-pressure behavior of the three known polymorphs of BiPO 4 : Discovery of a new polymorph
journal, March 2015

  • Errandonea, D.; Gomis, O.; Santamaría-Perez, D.
  • Journal of Applied Physics, Vol. 117, Issue 10
  • DOI: 10.1063/1.4914407

Effects of high pressure on the optical absorption spectrum of scintillating PbWO4 crystals
journal, August 2006

  • Errandonea, D.; Martínez-García, D.; Lacomba-Perales, R.
  • Applied Physics Letters, Vol. 89, Issue 9
  • DOI: 10.1063/1.2345228

Two-dimensional detector software: From real detector to idealised image or two-theta scan
journal, January 1996

  • Hammersley, A. P.; Svensson, S. O.; Hanfland, M.
  • High Pressure Research, Vol. 14, Issue 4-6, p. 235-248
  • DOI: 10.1080/08957959608201408

    Works referencing / citing this record:

    Exploring the high-pressure behaviour of polymorphs of AMO4 ternary oxides: crystal structure and physical properties
    journal, September 2019


    First-principles study of pressure-induced structural phase transitions in MnF 2
    journal, January 2016

    • López-Moreno, S.; Romero, A. H.; Mejía-López, J.
    • Physical Chemistry Chemical Physics, Vol. 18, Issue 48
    • DOI: 10.1039/c6cp05467f

    Experimental and theoretical study on the optical properties of LaVO 4 crystals under pressure
    journal, January 2018

    • Muñoz-Santiuste, J. E.; Lavín, V.; Rodríguez-Mendoza, U. R.
    • Physical Chemistry Chemical Physics, Vol. 20, Issue 43
    • DOI: 10.1039/c8cp04701d

    High-pressure structural and vibrational properties of monazite-type BiPO 4 , LaPO 4 , CePO 4 , and PrPO 4
    journal, January 2018

    • Errandonea, D.; Gomis, O.; Rodríguez-Hernández, P.
    • Journal of Physics: Condensed Matter, Vol. 30, Issue 6
    • DOI: 10.1088/1361-648x/aaa20d

    Monoclinic-tetragonal-monoclinic phase transitions in Eu 0.1 Bi 0.9 VO 4 under pressure
    journal, September 2019

    • Errandonea, D.; Garg, A. B.; Pellicer-Porres, J.
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 48
    • DOI: 10.1088/1361-648x/ab3c31

    Optical and magnetic properties of Gd 1− x Sr x CrO 3 (0  ⩽   x   ⩽  0.15)
    journal, September 2019

    • Sarkar, Ankita; Dalal, Biswajit; De, Subodh Kumar
    • Journal of Physics: Condensed Matter, Vol. 31, Issue 50
    • DOI: 10.1088/1361-648x/ab3fd8

    Ab initio LSDA+U Study of Optical Properties of RVO4 (R = Eu, Ho, Lu) Compounds
    journal, January 2018


    A Brief Review of the Effects of Pressure on Wolframite-Type Oxides
    journal, January 2018


    High-Pressure Elastic, Vibrational and Structural Study of Monazite-Type GdPO4 from Ab Initio Simulations
    journal, May 2018

    • Muñoz, Alfonso; Rodríguez-Hernández, Placida
    • Crystals, Vol. 8, Issue 5
    • DOI: 10.3390/cryst8050209