Publications


    See Google Scholar for an up-to-date publication list and citation count


    Preprints

  1. B. Monserrat, C.E. Dreyer, and K.M. Rabe
    Phonon-assisted optical absorption in BaSnO3 from first principles
    [ arXiv ]

  2. 2017

  3. B. Monserrat and D. Vanderbilt
    Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides
    Physical Review Materials 1, 054201 (2017) [ Journal | arXiv ]

  4. B. Monserrat, J.W. Bennett, K.M. Rabe, and D. Vanderbilt
    Antiferroelectric topological insulators in orthorhombic AMgBi compounds (A = Li, Na, K)
    Physical Review Letters 119, 036802 (2017) [ Journal | arXiv ]

  5. J. Trail, B. Monserrat, P. López Ríos, R. Maezono, and R.J. Needs
    Quantum Monte Carlo study of the energetics of rutile, anatase, brookite and columbite TiO2 polymorphs
    Physical Review B 95, 121108(R) (2017) [ Journal | arXiv ]
    Selected as a Rapid Communication

  6. J.C.A. Prentice, B. Monserrat, and R.J. Needs
    First principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond
    Physical Review B 95, 014108 (2017) [ Journal | arXiv ]

  7. 2016

  8. W.A. Saidi, S. Poncé, and B. Monserrat
    Temperature dependence of the energy levels of methylammonium lead iodide perovskite from first principles
    Journal of Physical Chemistry Letters 7, 5247 (2016) [ Journal | arXiv ]

  9. B. Monserrat and D. Vanderbilt
    Temperature effects in the band structure of topological insulators
    Physical Review Letters 117, 226801 (2016) [ Journal | arXiv ]
      Highlighted as a Synopsis in Physics: Topological insulators feel the heat

  10. B. Monserrat, R.J. Needs, E. Gregoryanz, and C.J. Pickard
    Hexagonal structure of phase III of solid hydrogen
    Physical Review B 94, 134101 (2016) [ Journal | arXiv ]

  11. A.M. Reilly et al. [ "Sixth Blind Test of Organic Crystal Structure Prediction Methods" participants ]
    Report on the sixth blind test of organic crystal-structure prediction methods
    Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials 72, 439 (2016) [ Journal ]

  12. E.A. Engel, B. Monserrat, and R.J. Needs
    Vibrational effects on surface energies and band gaps in hexagonal and cubic ice
    Journal of Chemical Physics 145, 044703 (2016) [ Journal ]

  13. P.J. Beldon, S. Henke, B. Monserrat, S. Tominaka, N. Stock, and A.K. Cheetham
    Transition metal coordination complexes of chrysazin
    CrystEngComm 18, 5121 (2016) [ Journal ]

  14. E. Mostaani, B. Monserrat, N.D. Drummond, and C.J. Lambert
    Quasiparticle and excitonic gaps of one-dimensional carbon chains
    Physical Chemistry Chemical Physics 18, 14810 (2016) [ Journal | arXiv ]

  15. B. Monserrat
    Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines
    Physical Review B 93, 100301(R) (2016) [ Journal | arXiv ]
    Selected as a Rapid Communication

  16. B. Monserrat
    Vibrational averages along thermal lines
    Physical Review B 93, 014302 (2016) [ Journal | arXiv ]

  17. 2015

  18. E.A. Engel, B. Monserrat, and R.J. Needs
    Vibrational renormalization of the electronic band gap in hexagonal and cubic ice
    Journal of Chemical Physics 143, 244708 (2015) [ Journal | arXiv ]

  19. J.H. Lloyd-Williams and B. Monserrat
    Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
    Physical Review B 92, 184301 (2015) [ Journal | arXiv ]

  20. B. Monserrat, E.A. Engel and R.J. Needs
    Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling
    Physical Review B 92, 140302(R) (2015) [ Journal | arXiv ]
    Selected as a Rapid Communication

  21. N.D. Drummond, B. Monserrat, J.H. Lloyd-Williams, P. López Ríos, C.J. Pickard, and R.J. Needs
    Quantum Monte Carlo study of the phase diagram of solid molecular hydrogen at extreme pressures
    Nature Communications 6, 7794 (2015) [ Journal | arXiv ]

  22. E.A. Engel, B. Monserrat, and R.J. Needs
    Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice
    Physical Review X 5, 021033 (2015) [ Journal | arXiv ]

  23. 2014

  24. B. Monserrat, G.J. Conduit and R.J. Needs
    Extracting semiconductor band gap zero-point corrections from experimental data
    Physical Review B 90, 184302 (2014) [ Journal | arXiv ]

  25. B. Monserrat, R.J. Needs, and C.J. Pickard
    Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple
    Journal of Chemical Physics 141, 134113 (2014) [ Journal | arXiv ]

  26. B. Monserrat and R.J. Needs
    Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: first-principles study
    Physical Review B 89, 214304 (2014) [ Journal | arXiv ]

  27. A. Bhowmik, R.J. Bennett, B. Monserrat, G.J. Conduit, L.D. Connor, J.E. Parker, R.P. Thompson, C.N. Jones and H.J. Stone
    Alloys based on Cr-Cr2Ta containing Si
    Intermetallics 48, 62 (2014) [ Journal ]

  28. S. Azadi, B. Monserrat, W.M.C. Foulkes, and R.J. Needs
    Dissociation of high-pressure solid molecular hydrogen: a quantum Monte Carlo and anharmonic vibrational study
    Physical Review Letters 112, 165501 (2014) [ Journal | arXiv ]

  29. B. Monserrat, N.D. Drummond, C.J. Pickard, and R.J. Needs
    Electron-phonon coupling and the metallization of solid helium at terapascal pressures
    Physical Review Letters 112, 055504 (2014) [ Journal | arXiv ]
    Selected as an Editor's Suggestion

  30. Before 2014

  31. B. Monserrat, N.D. Drummond, and R.J. Needs
    Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress
    Physical Review B 87, 144302 (2013) [ Journal | arXiv ]

  32. J.H. Lloyd-Williams, B. Monserrat, D.D. Vvedensky and A. Zangwill
    Epitaxial kinetics with an intermediate polyatomic species
    Physical Review B 85, 161402(R) (2012) [ Journal ]
    Selected as a Rapid Communication

  33. B. Monserrat and P.D. Haynes
    Truncated spherical-wave basis set for first-principles pseudopotential calculations
    Journal of Physics A: Mathematical and Theoretical 43, 465205 (2010) [ Journal ]