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  1. AU="Refson, Keith"
  2. AU="Zawadzki, Pawel"
  3. AU="De Godoi Rezende Costa Molino, Caroline"
  4. AU=Shaw Richard
  5. AU="Vo, Van"
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  1. Article ; Online: Phonon mechanism for the negative thermal expansion of zirconium tungstate, ZrW

    Rimmer, Leila H N / Refson, Keith / Dove, Martin T

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 25, Page(s) 16753–16762

    Abstract: Negative thermal expansion (NTE) in ... ...

    Abstract Negative thermal expansion (NTE) in ZrW
    Language English
    Publishing date 2023-06-28
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp01606d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: The contribution of phonons to the thermal expansion of some simple cubic hexaboride structures: SmB

    Li, Li / Refson, Keith / Dove, Martin T

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 15, Page(s) 10749–10758

    Abstract: We have performed first-principles calculations of the structure and lattice dynamics in the metal hexaborides ... ...

    Abstract We have performed first-principles calculations of the structure and lattice dynamics in the metal hexaborides SmB
    Language English
    Publishing date 2023-04-12
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp01306e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Unique features of the structural phase transition in acetylene showing simultaneous characteristics of reconstructive, displacive and order-disorder.

    Peng, Jie / Zhang, Sijie / Refson, Keith / Dove, Martin T

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 14, Page(s) 9909–9924

    Abstract: We have studied the two phases of the molecular crystal acetylene, ... ...

    Abstract We have studied the two phases of the molecular crystal acetylene, C
    Language English
    Publishing date 2023-04-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp00400g
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: The adsorption of nitrobenzene over an alumina-supported palladium catalyst: an infrared spectroscopic study.

    McCullagh, Annelouise M / Gibson, Emma K / Parker, Stewart F / Refson, Keith / Lennon, David

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 38, Page(s) 25993–26005

    Abstract: As part of an on-going programme of development of an aniline synthesis catalyst suitable for operation at elevated temperatures, the geometry of the adsorption complex for nitrobenzene on a 5 wt% Pd/ ... ...

    Abstract As part of an on-going programme of development of an aniline synthesis catalyst suitable for operation at elevated temperatures, the geometry of the adsorption complex for nitrobenzene on a 5 wt% Pd/Al
    Language English
    Publishing date 2023-10-04
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp03028h
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Negative thermal expansion of cubic silicon dicarbodiimide, Si(NCN)

    Li, Li / Refson, Keith / Dove, Martin T

    Journal of physics. Condensed matter : an Institute of Physics journal

    2020  Volume 32, Issue 46

    Abstract: We report ... ...

    Abstract We report an
    Language English
    Publishing date 2020-08-25
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/aba8cb
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: The ferroelastic phase transition in hydrogen cyanide studied by density functional theory.

    Peng, Jie / Zhang, Sijie / Refson, Keith / Dove, Martin T

    Journal of physics. Condensed matter : an Institute of Physics journal

    2021  Volume 34, Issue 9

    Abstract: We report calculations of the crystal structures and lattice dynamics of the tetragonal and orthorhombic phases of the molecular crystal hydrogen cyanide, HCN, using density functional theory methods. By treating negative pressure as a proxy for raising ... ...

    Abstract We report calculations of the crystal structures and lattice dynamics of the tetragonal and orthorhombic phases of the molecular crystal hydrogen cyanide, HCN, using density functional theory methods. By treating negative pressure as a proxy for raising temperature we show that the ferroelastic phase transition involves softening of a transverse acoustic mode, and confirm that the phase transition is discontinuous. Analysis of the complete phonon spectrum shows that the acoustic modes are responsible both for the very large thermal expansion seen in HCN and also for the thermodynamic driving force for the phase transition.
    Language English
    Publishing date 2021-12-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/ac3e1f
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article: New Insights on the Electronic-Structural Interplay in LaPdSb and CePdSb Intermetallic Compounds.

    Gutmann, Matthias Josef / Pascut, Gheorghe Lucian / Katoh, Kenichi / Zimmermann, Martin von / Refson, Keith / Adroja, Devashibhai Thakarshibhai

    Materials (Basel, Switzerland)

    2022  Volume 15, Issue 21

    Abstract: Multifunctional physical properties are usually a consequence of a rich electronic-structural interplay. To advance our understanding in this direction, we reinvestigate the structural properties of the LaPdSb and CePdSb intermetallic compounds using ... ...

    Abstract Multifunctional physical properties are usually a consequence of a rich electronic-structural interplay. To advance our understanding in this direction, we reinvestigate the structural properties of the LaPdSb and CePdSb intermetallic compounds using single-crystal neutron and X-ray diffraction. We establish that both compounds can be described by the non-centrosymmetric space group P6
    Language English
    Publishing date 2022-11-01
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2487261-1
    ISSN 1996-1944
    ISSN 1996-1944
    DOI 10.3390/ma15217678
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article ; Online: Electronic, Structural, and Mechanical Properties of SiO_{2} Glass at High Pressure Inferred from its Refractive Index.

    Lobanov, Sergey S / Speziale, Sergio / Winkler, Björn / Milman, Victor / Refson, Keith / Schifferle, Lukas

    Physical review letters

    2022  Volume 128, Issue 7, Page(s) 77403

    Abstract: We report the first direct measurements of the refractive index of silica glass up to 145 GPa that allowed quantifying its density, bulk modulus, Lorenz-Lorentz polarizability, and band gap. These properties show two major anomalies at ∼10 and ∼40  GPa. ... ...

    Abstract We report the first direct measurements of the refractive index of silica glass up to 145 GPa that allowed quantifying its density, bulk modulus, Lorenz-Lorentz polarizability, and band gap. These properties show two major anomalies at ∼10 and ∼40  GPa. The anomaly at ∼10  GPa signals the onset of the increase in Si coordination, and the anomaly at ∼40  GPa corresponds to a nearly complete vanishing of fourfold Si. More generally, we show that the compressibility and density of noncrystalline solids can be accurately measured in simple optical experiments up to at least 110 GPa.
    Language English
    Publishing date 2022-03-04
    Publishing country United States
    Document type Journal Article
    ZDB-ID 208853-8
    ISSN 1079-7114 ; 0031-9007
    ISSN (online) 1079-7114
    ISSN 0031-9007
    DOI 10.1103/PhysRevLett.128.077403
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  9. Article ; Online: Structural phase transitions in malononitrile, CH

    Tan, Lei / Refson, Keith / Dove, Martin T

    Journal of physics. Condensed matter : an Institute of Physics journal

    2019  Volume 31, Issue 25, Page(s) 255401

    Abstract: The crystal structure of the low-temperature [Formula: see text] phase of crystalline malononitrile, ... ...

    Abstract The crystal structure of the low-temperature [Formula: see text] phase of crystalline malononitrile, CH
    Language English
    Publishing date 2019-03-20
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472968-4
    ISSN 1361-648X ; 0953-8984
    ISSN (online) 1361-648X
    ISSN 0953-8984
    DOI 10.1088/1361-648X/ab11a1
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article: Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic-DFT.

    Refson, Keith / Parker, Stewart F

    ChemistryOpen

    2015  Volume 4, Issue 5, Page(s) 620–625

    Abstract: The fullerene C70 may be considered as the shortest possible nanotube capped by a hemisphere of C60 at each end. Vibrational spectroscopy is a key tool in characterising fullerenes, and C70 has been studied several times and spectral assignments proposed. ...

    Abstract The fullerene C70 may be considered as the shortest possible nanotube capped by a hemisphere of C60 at each end. Vibrational spectroscopy is a key tool in characterising fullerenes, and C70 has been studied several times and spectral assignments proposed. Unfortunately, many of the modes are either forbidden or have very low infrared or Raman intensity, even if allowed. Inelastic neutron scattering (INS) spectroscopy is not subject to selection rules, and all the modes are allowed. We have obtained a new INS spectrum from a large sample recorded at the highest resolution available. An advantage of INS spectroscopy is that it is straightforward to calculate the spectral intensity from a model. We demonstrate that all previous assignments are incorrect in at least some respects and propose a new assignment based on periodic density functional theory (DFT) that successfully reproduces the INS, infrared, and Raman spectra.
    Language English
    Publishing date 2015-05-20
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2655605-4
    ISSN 2191-1363
    ISSN 2191-1363
    DOI 10.1002/open.201500069
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