High-pressure structural phase transitions in<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mtext>CuWO</mml:mtext></mml:mrow><mml:mn>4</mml:mn></mml:msub></mml:mrow></mml:math>

Ruiz‐Fuertes, J.; Errandonea, Daniel; Lacomba-Perales, R.; Segura, A.; González, J.; Rodríguez, F.; Manjón, F. J.; Ray, Sudeshna; Rodríguez‐Hernández, P.; Múñoz, A.; Zhu, Zhenglin; Tu, Chenyang

doi:10.1103/physrevb.81.224115

Cited by 71 publications

(73 citation statements)

References 43 publications

(40 reference statements)

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“…It manifests most strongly in CuWO 4 , where the axial distortion of CuO 6 octahedra is stabilized by the first-order Jahn-Teller (FOJT) effect caused by the 3d 9 electron configuration of Cu 2+ ions [19,33,34,35]. As a result, the RDFs G Cu−O (R) have close shape in both microcrystalline and nanosized powders, and the difference between the RDFs G W−O (R) is caused mainly by peak broadening.…”

Section: Discussionmentioning

confidence: 92%

Local structure relaxation in nanosized tungstates

Anspoks

Kalinko

Timoshenko

et al. 2014

Solid State Communications

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Section: Discussionmentioning

confidence: 92%

Local structure relaxation in nanosized tungstates

Anspoks

Kalinko

Timoshenko

et al. 2014

Solid State Communications

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“…A structural phase transition to a monoclinic wolframite-type structure was found at 10 GPa [7], which caused a quenching of the FOJT distortion in the CuO 6 octahedra.…”

Section: Introductionmentioning

confidence: 99%

“…The lattice parameters and atomic fractional coordinates optimised for different functionals are compared with the available low-temperature (15 K) experimental data [2] and the results of previous plane-wave PBE calculations [7] in Table 1. Comparing the values of the mean relative errors ε lp and ε ang for the three calculated lattice parameters (a, b, c) and angles (α, β, γ) relative to the experimental values, one can conclude that the LCAO method accurately reproduces the structural parameters of CuWO 4 .…”

Section: Atomic Structurementioning

confidence: 99%

“…Due to a strong electron-lattice coupling, the low (triclinic) lattice symmetry forms and produces the first-order Jahn-Teller (FOJT) distortion of the CuO 6 octahedra and the second-order Jahn-Teller (SOJT) distortion of the WO 6 octahedra, which are caused by the 3d 9 electron configuration of the Cu 2+ ions [7,8,9] and a mixing of the empty 5d orbitals in the W 6+ ions with the filled 2p orbitals in the oxygen atoms [10].…”

Section: Introductionmentioning

confidence: 99%

“…The dependence of the lattice dynamics and the crystal volume on the pressure in CuWO 4 has been studied in [7] within the framework of the density-functional theory (DFT) and the plane-wave pseudopotential method using the LDA and GGA exchange and correlation functionals. A structural phase transition to a monoclinic wolframite-type structure was found at 10 GPa [7], which caused a quenching of the FOJT distortion in the CuO 6 octahedra.…”

Section: Introductionmentioning

confidence: 99%

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Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

2013

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The electronic, structural and phonon properties of antiferromagnetic triclinic CuWO 4 have been studied using the first-principle spin-polarised linear combination of atomic orbital (LCAO) calculations based on the hybrid exchange-correlation density functional (DFT)/Hartree-Fock (HF) scheme.In addition, the local atomic structure around both Cu and W atoms has been probed using the extended X-ray absorption fine structure (EXAFS) spectroscopy. We show that by using the hybrid DFT-HF functional, one can accurately and simultaneously describe the atomic structure (the unit cell parameters and the atomic fractional coordinates), the band gap and the phonon frequencies. In agreement with our EXAFS results, the LCAO calculations reproduce a strong distortion of both the CuO 6 and the WO 6 octahedra, which occur due to the first-order and second-order Jahn-Teller * Corresponding author Email address: a.kuzmin@cfi.lu.lv (A. Kuzmin) URL: http://www.cfi.lv/ (A. Kuzmin) January 2, 2013 effects, respectively. We found that the HF admixture of 13-16%, which is implemented in the PBE0-13% and WCGGA-PBE-16% functionals, produces the best result for CuWO 4 . The calculated properties agree well with the available experimental data provided by diffraction, optical, X-ray photoelectron and Raman spectroscopies. Preprint submitted to Elsevier

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Tuning the Photoresponse of Nano‐Heterojunction: Pressure‐Induced Inverse Photoconductance in Functionalized WO₃ Nanocuboids

et al. 2019

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Inverse photoconductivity (IPC) is a unique photoresponse behavior that exists in few photoconductors in which electrical conductivity decreases with irradiation, and has great potential applications in the development of photonic devices and nonvolatile memories with low power consumption. However, it is still challenging to design and achieve IPC in most materials of interest. In this study, pressure‐driven photoconductivity is investigated in n‐type WO3 nanocuboids functionalized with p‐type CuO nanoparticles under visible illumination and an interesting pressure‐induced IPC accompanying a structural phase transition is found. Native and structural distortion induced oxygen vacancies assist the charge carrier trapping and favor the persistent positive photoconductivity beyond 6.4 GPa. The change in photoconductivity is mainly related to a phase transition and the associated changes in the bandgap, the trapping of charge carriers, the WO6 octahedral distortion, and the electron–hole pair recombination process. A unique reversible transition from positive to inverse photoconductivity is observed during compression and decompression. The origin of the IPC is intimately connected to the depletion of the conduction channels by electron trapping and the chromic property of WO3. This synergistic rationale may afford a simple and powerful method to improve the optomechanical performance of any hybrid material.

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High-pressure structural phase transitions inCuWO4

Abstract: Abstract:We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-

Cited by 71 publications

References 43 publications

Local structure relaxation in nanosized tungstates

Local structure relaxation in nanosized tungstates

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

Tuning the Photoresponse of Nano‐Heterojunction: Pressure‐Induced Inverse Photoconductance in Functionalized WO₃ Nanocuboids

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High-pressure structural phase transitions inCuWO4

Abstract: Abstract:We study the effects of pressure on the structural, vibrational, and magnetic behavior of cuproscheelite. We performed powder x-ray diffraction and Raman spectroscopy experiments up to 27 GPa as well as ab initio total-energy and lattice-

Cited by 71 publications

References 43 publications

Local structure relaxation in nanosized tungstates

Local structure relaxation in nanosized tungstates

Ab initio LCAO study of the atomic, electronic and magnetic structures and the lattice dynamics of triclinic CuWO4

Tuning the Photoresponse of Nano‐Heterojunction: Pressure‐Induced Inverse Photoconductance in Functionalized WO3 Nanocuboids

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Tuning the Photoresponse of Nano‐Heterojunction: Pressure‐Induced Inverse Photoconductance in Functionalized WO₃ Nanocuboids