Professor Keith Refson

  1. 2020
  2. Published

    Negative thermal expansion of cubic silicon dicarbodiimide, Si(NCN)2, studied by ab initio lattice dynamics

    Li, L., Refson, K. & Dove, M. T., 25 Aug 2020, In: Journal of Physics: Condensed Matter. 32, 46, p. 1-10 10 p., 465402.

    Research output: Contribution to journalArticlepeer-review

  3. Published

    Phase stabilities of MgCO3 and MgCO3 -II studied by Raman spectroscopy, x-ray diffraction, and density functional theory calculations

    Binck, J., Bayarjargal, L., Lobanov, S. S., Morgenroth, W., Luchitskaia, R., Pickard, C. J., Milman, V., Refson, K., Jochym, D. B., Byrne, P. & Winkler, B., 4 May 2020, In: Physical Review Materials. 4, 5, p. 1-9 9 p., 055001.

    Research output: Contribution to journalArticlepeer-review

  4. 2019
  5. E-pub ahead of print

    Suppression of thermal conductivity without impeding electron mobility in n-type XNiSn half-Heusler thermoelectrics

    Barczak, S. A., Quinn, R. J., Halpin, J. E., Domosud, K., Smith, R. I., Baker, A. R., Don, E., Forbes, I., Refson, K., MacLaren, D. A. & Bos, J. W. G., 19 Nov 2019, (E-pub ahead of print) In: Journal of Materials Chemistry A. 7, 47, p. 27124-27134 11 p.

    Research output: Contribution to journalArticlepeer-review

  6. Published

    Structural phase transitions in malononitrile, CH2(CN)2: crystal structure of the δ phase by neutron powder diffraction, and ab initio calculations of the structures and phonons of the α and δ phases

    Tan, L., Refson, K. & Dove, M. T., 8 Apr 2019, In: Journal of physics. Condensed matter : an Institute of Physics journal. 31, 25, p. 1-10 10 p., 255401.

    Research output: Contribution to journalArticlepeer-review

  7. Published

    Theory of momentum-resolved phonon spectroscopy in the electron microscope

    Nicholls, R. J., Hage, F. S., McCulloch, D. G., Ramasse, Q. M., Refson, K. & Yates, J. R., 11 Mar 2019, In: Physical Review B. 99, 9, p. 1-7 7 p., 094105.

    Research output: Contribution to journalArticlepeer-review

  8. Published

    Role of defects in determining the magnetic ground state of ytterbium titanate

    Bowman, D., Cemal, E., Lehner, T., Wildes, A. R., Mangin-Thro, L., Nilsen, G., Gutmann, M., Voneshen, D., Prabhakaran, D., Boothroyd, A., Porter, D., Castelnovo, C., Refson, K. & Goff, J., 7 Feb 2019, In: Nature Communications. 10, p. 1-8 8 p., 637 .

    Research output: Contribution to journalArticlepeer-review

  9. 2018
  10. Published

    Kagome modes, a new route to ultralow thermal conductivity?

    Voneshen, D. J., Hatnean, M. C., Perring, T. G., Walker, H. C., Refson, K., Balakrishnan, G. & Goff, J. P., 17 Sep 2018, In: ArXiv.org.

    Research output: Contribution to journalArticle

  11. Published

    Many-body renormalization of forces in f-electron materials

    Plekhanov, E., Hasnip, P., Sacksteder, V., Probert, M., Clark, S. J., Refson, K. & Weber, C., 16 Aug 2018, In: Physical Review B. 98, 7, p. 1-11 11 p., 075129.

    Research output: Contribution to journalArticlepeer-review

  12. Published

    Nanoscale momentum-resolved vibrational spectroscopy

    Hage, F. S., Nicholls, R. J., Yates, J. R., McCulloch, D. G., Lovejoy, T. C., Dellby, N., Krivanek, O. L., Refson, K. & Ramasse, Q. M., 15 Jun 2018, In: Science Advances. 4, 6, p. 1-6 6 p., eaar7495.

    Research output: Contribution to journalArticlepeer-review

  13. Published

    Effect of Basicity on the Hydrolysis of the Bi(III) Aqua Ion in Solution: An Ab Initio Molecular Dynamics Study

    Ayala, R., Martínez, J. M., R. Pappalardo, R., Refson, K. & Sánchez Marcos, E., 22 Feb 2018, In: Journal of Physical Chemistry C. 122, 7, p. 1905-1915 11 p.

    Research output: Contribution to journalArticlepeer-review

  14. E-pub ahead of print

    Diffusion mechanism in the sodium-ion battery material sodium cobaltate

    Willis, T. J., Porter, D. G., Voneshen, D. J., Uthayakumar, S., Demmel, F., Gutmann, M. J., Roger, M., Refson, K. & Goff, J. P., 16 Feb 2018, (E-pub ahead of print) In: Scientific Reports. 8, p. 1-10 10 p., 3210.

    Research output: Contribution to journalArticlepeer-review

  15. Published

    CASTEP: Home Page

    Refson, K., 2018

    Research output: Other contribution

  16. 2017
  17. Published

    High pressure elasticity of FeCO3-MgCO3 carbonates

    Stekiel, M., Nguyen-Thanh, T., Chariton, S., McCammon, C., Bosak, A., Morgenroth, W., Milman, V., Refson, K. & Winkler, B., Oct 2017, In: Physics of the Earth and Planetary Interiors. 271, p. 57-63 7 p.

    Research output: Contribution to journalArticlepeer-review

  18. Published

    Self-interaction free local exchange potentials applied to metallic systems

    Clark, S. J., Hollins, T., Refson, K. & Gidopoulos, N., 10 Aug 2017, In: Journal of Physics: Condensed Matter. 29, 37

    Research output: Contribution to journalArticlepeer-review

  19. Published

    Topological triplon modes and bound states in a Shastry–Sutherland magnet

    McClarty, P. A., Krüger, F., Guidi, T., Parker, S. F., Refson, K., Parker, A. W., Prabhakaran, D. & Coldea, R., 8 May 2017, In: Nature Physics. 13, p. 736–741 6 p.

    Research output: Contribution to journalArticlepeer-review

  20. Published

    Hopping Time Scales and the Phonon-Liquid Electron-Crystal Picture in Thermoelectric Copper Selenide

    Voneshen, D., Walker, H., Refson, K. & Goff, J., 5 Apr 2017, In: Physical Review Letters. 118, 14, p. 1-5 5 p., 145901.

    Research output: Contribution to journalArticlepeer-review

  21. Published

    Lattice dynamics and Mg/Ti order in orthorhombic pseudobrookite-type MgTi2 O5

    He, M., Winkler, B., Bauer, J. D., Bayarjargal, L., Ruiz-Fuertes, J., Alencar, I., Morgenroth, W., Refson, K. & Milman, V., 30 Mar 2017, In: Journal of Alloys and Compounds. 699, p. 16-24 9 p.

    Research output: Contribution to journalArticlepeer-review

  22. Published

    Multiband One-Dimensional Electronic Structure and Spectroscopic Signature of Tomonaga-Luttinger Liquid Behavior in K2Cr3As3

    Watson, M., Feng, Y., Nicholson, C., Monney, C., Riley, J., Iwasawa, H., Refson, K., Sacksteder, V., Adroja, D., Zhao, J. & Hoesch, M., 1 Mar 2017, In: Physical Review Letters. 118, 9, p. 1-6 6 p., 097002.

    Research output: Contribution to journalArticlepeer-review

  23. Published

    A local Fock-exchange potential in Kohn-Sham equations

    Hollins, T., Clark, S. J., Refson, K. & Gidopoulos, N., 1 Feb 2017, In: Journal of Physics: Condensed Matter. 29, 4, p. 1-6 6 p.

    Research output: Contribution to journalArticlepeer-review

  24. Published

    Mechanism of enhancement of ferroelectricity of croconic acid with temperature

    Mukhopadhyay, S., Gutmann, M. J., Jimenez-Ruiz, M., Jochym, D. B., Wikfeldt, K. T., Refson, K. & Fernandez-Alonso, F., 2017, In: Physical Chemistry Chemical Physics. 19, 48, p. 32216-32225 10 p.

    Research output: Contribution to journalArticlepeer-review

  25. 2016
  26. Published

    Lattice dynamics and elasticity of SrCO3

    Nguyen-Thanh, T., Bosak, A., Bauer, J., Luchitskaia, R., Refson, K., Milman, V. & Winkler, B., 1 Dec 2016, In: Journal of Applied Crystallography. 49, 6, p. 1982-1990 9 p.

    Research output: Contribution to journalArticlepeer-review

  27. Published

    Visualization and processing of computed solid-state NMR parameters: MagresView and MagresPython

    Sturniolo, S., Green, T. F. G., Hanson, R. M., Zilka, M., Refson, K., Hodgkinson, P., Brown, S. P. & Yates, J. R., Sep 2016, In: Solid state nuclear magnetic resonance. 78, p. 64-70 7 p.

    Research output: Contribution to journalArticlepeer-review

  28. Published

    Reproducibility in density functional theory calculations of solids

    Lejaeghere, K., Bihlmayer, G., Bjorkman, T., Blaha, P., Blugel, S., Blum, V., Caliste, D., Castelli, I. E., Clark, S. J., Dal Corso, A., de Gironcoli, S., Deutsch, T., Dewhurst, J. K., Di Marco, I., Draxl, C., Dułak, M., Eriksson, O., Flores-Livas, J. A., Garrity, K. F., Genovese, L. & 49 others, Giannozzi, P., Giantomassi, M., Goedecker, S., Gonze, X., Granas, O., Gross, E. K. U., Gulans, A., Gygi, F., Hamann, D. R., Hasnip, P. J., Holzwarth, N. A. W., Iuşan, D., Jochym, D. B., Jollet, F., Jones, D., Kresse, G., Koepernik, K., Kucukbenli, E., Kvashnin, Y. O., Locht, I. L. M., Lubeck, S., Marsman, M., Marzari, N., Nitzsche, U., Nordstrom, L., Ozaki, T., Paulatto, L., Pickard, C. J., Poelmans, W., Probert, M. I. J., Refson, K., Richter, M., Rignanese, G-M., Saha, S., Scheffler, M., Schlipf, M., Schwarz, K., Sharma, S., Tavazza, F., Thunstrom, P., Tkatchenko, A., Torrent, M., Vanderbilt, D., van Setten, M. J., Van Speybroeck, V., Wills, J. M., Yates, J. R., Zhang, G-X. & Cottenier, S., 25 Mar 2016, In: Science. 351, 6280, 8 p., aad3000.

    Research output: Contribution to journalArticlepeer-review

  29. Published

    Stabilization of 3d Transition Metal Hydrido Complexes in SrH 2 Mg 2 [Co(I)H 5 ], BaH 2 Mg 5 [Co(−I)H 4 ] 2 , and RbH 2 Mg 5 [Co(−I)H 4 Ni(0)H 4 ] via Easily Polarizable Hydride Ligands

    Fahlquist, H., Moser, D., Noréus, D., Refson, K. & Parker, S. F., 18 Mar 2016, In: Inorganic Chemistry. 55, 7, p. 3576-3582 7 p.

    Research output: Contribution to journalArticlepeer-review

  30. Published

    Dimer-mediated cation diffusion in the stoichiometric ionic conductor Li3N

    Mulliner, A. D., Battle, P. D., David, W. I. F. & Refson, K., 1 Feb 2016, In: Physical Chemistry Chemical Physics. 18, 7, p. 5605-5613 9 p.

    Research output: Contribution to journalArticlepeer-review

  31. 2015
  32. Published

    Structure and spectroscopy of CuH prepared via borohydride reduction

    Bennett, E. L., Murphy, P. J., Refson, K., Hannon, A. C., Imberti, S., Callear, S. K., Chass, G. A. & Parker, S. F., Dec 2015, In: Acta crystallographica Section B, Structural science, crystal engineering and materials. 71, 6, p. 608-12 5 p.

    Research output: Contribution to journalArticlepeer-review

  33. Published

    Assignment of the Internal Vibrational Modes of C70 by Inelastic Neutron Scattering Spectroscopy and Periodic‐DFT

    Refson, K. & Parker, S. F., Oct 2015, In: ChemistryOpen. 4, 5, p. 620-625 6 p.

    Research output: Contribution to journalArticlepeer-review

  34. Published

    Diffusion in Li2O studied by non-equilibrium molecular dynamics for 873 <T/K <1603

    Mulliner, A. D., Aeberhard, P. C., Battle, P. D., David, W. I. F. & Refson, K., 7 Sep 2015, In: Physical Chemistry Chemical Physics. 17, 33, p. 21470-21475 6 p.

    Research output: Contribution to journalArticlepeer-review

  35. Published

    A first-principles study of the vibrational properties of crystalline tetracene under pressure

    Abdulla, M., Refson, K., Friend, R. H. & Haynes, P. D., 2 Sep 2015, In: Journal of Physics: Condensed Matter. 27, 37, p. 1-10 11 p., 375402.

    Research output: Contribution to journalArticlepeer-review

  36. Published

    Probing the sorption reactivity of the edge surfaces in birnessite nanoparticles using nickel(II)

    Simanova, A. A., Kwon, K. D., Bone, S. E., Bargar, J. R., Refson, K., Sposito, G. & Peña, J., 1 Sep 2015, In: Geochimica et Cosmochimica Acta. 164, p. 191–204 14 p.

    Research output: Contribution to journalArticlepeer-review

  37. Published

    Computation of diffuse scattering arising from one-phonon excitations in a neutron time-of-flight single-crystal Laue diffraction experiment

    Gutmann, M. J., Graziano, G., Mukhopadhyay, S., Refson, K. & von Zimmerman, M., Aug 2015, In: Journal of Applied Crystallography. 48, 4, p. 1122-1129 8 p.

    Research output: Contribution to journalArticlepeer-review

  38. Published

    Lattice dynamics of α-cristobalite and the Boson peak in silica glass

    Wehinger, B., Bosak, A., Refson, K., Mirone, A., Chumakov, A. & Krisch, M., 14 Jul 2015, In: Journal of Physics: Condensed Matter. 27, p. 1-10 10 p., 305401.

    Research output: Contribution to journalArticlepeer-review

  39. Published

    Transition metal incorporation into mackinawite (tetragonal FeS)

    Kwon, K., Refson, K. & Sposito, G., 1 Jul 2015, In: American Mineralogist. 100, 7, p. 1509-1517 9 p.

    Research output: Contribution to journalArticlepeer-review

  40. Published

    Two-dimensional Cs-vacancy superstructure in iron-based superconductor Cs0.8Fe1.6Se2

    Porter, D. G., Cemal, E., Voneshen, D. J., Refson, K., Gutmann, M. J., Bombardi, A., Boothroyd, A. T., Krzton-Maziopa, A., Pomjakushina, E., Conder, K. & Goff, J. P., 30 Apr 2015, In: Physical Review B. 91, 14, p. 1-7 7 p., 144114.

    Research output: Contribution to journalArticlepeer-review

  41. Published

    How the Surface Structure Determines the Properties of CuH

    Bennett, E., Wilson, T., Murphy, P., Refson, K., Hannon, A., Imberti, S., Callear, S., Chass, G. & Parker, S., 2 Mar 2015, In: Inorganic Chemistry. 54, p. 2213-2220 8 p., 5.

    Research output: Contribution to journalArticlepeer-review

  42. Published

    Chemical Descriptors of Yttria-Stabilized Zirconia at Low Defect Concentration: An ab Initio Study

    Parkes, M. A., Refson, K., d'Avezac, M., Offer, G. J., Brandon, N. P. & Harrison, N. M., 2015, In: Journal of Physical Chemistry A. 119, 24, p. 6412-6420 9 p.

    Research output: Contribution to journalArticlepeer-review

  43. Published

    Ferroelectric soft mode of polar ZnTiO3 investigated by Raman spectroscopy at high pressure

    Ruiz-Fuertes, J., Winkler, B., Bernert, T., Bayarjargal, L., Morgenroth, W., Koch-Müller, M., Refson, K., Milman, V. & Tamura, N., 2015, In: Physical Review B. 91, 21, p. 1-8 8 p., 214110.

    Research output: Contribution to journalArticlepeer-review

  44. 2009
  45. Published

    First principles methods using CASTEP

    Refson, K., Pickard, C. J., Clark, S. J., Segall, M. D., Payne, M., Hasnip, P. J. & Probert, M., 25 Sep 2009, In: Zeitschrift für Kristallographie - Crystalline Materials. 220, 5-6

    Research output: Contribution to journalArticlepeer-review

  46. 2006
  47. Published

    Variational density-functional perturbation theory for dielectrics and lattice dynamics

    Refson, K., Tulip, P. & Clark, S., 2006, In: Physical Review B. 73, 15, 73.

    Research output: Contribution to journalArticlepeer-review