Highlights

News 2

Superconductivity in incommensurate crystals

Science Adv. 4, eaao4793
News 3

Temperature induced topological phase transitions

PRL 117, 226801 Physics Synopsis
News 4

When helium is no longer inert

PRL 112, 055504

Publication List

Group members are highlighted in bold

Title Authors Journal
39. Direct bandgap behaviour in Rashba-type metal halide perovskites J.M. Richter, K. Chen, A. Sadhanala, J. Butkus, J.P.H. Rivett, R.H. Friend, B. Monserrat, J.M. Hodgkiss, and F. Deschler Adv. Mater., in press
38. Defect identification based on first-principles calculations for deep level transient spectroscopy D. Wickramaratne, C.E. Dreyer, B. Monserrat, J.-X. Shen, J.L. Lyons, A. Alkauskas, and C.G. Van de Walle Appl. Phys. Lett. 113, 192106 (2018)
37. Optical absorption driven by dynamical symmetry breaking in indium oxide A.J. Morris and B. Monserrat Phys. Rev. B 98, 161203(R) (2018)
36. High pressure vibrational properties of dense rubidium M. Santoro, D. Colognesi, B. Monserrat, E. Gregoryanz, L. Ulivi, and F.A. Gorelli Phys. Rev. B 98, 104107 (2018)
35. An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2 J. Lee, B. Monserrat, I.D. Seymour, Z. Liu, S.E. Dutton, and C.P. Grey J. Mater. Chem. A 6, 16983 (2018)
34. Helium-iron compounds at terapascal pressures B. Monserrat, M. Martinez-Canales, R.J. Needs, and C.J. Pickard Phys. Rev. Lett. 121, 015301 (2018)
33. Structure and metallicity of phase V of hydrogen B. Monserrat, N.D. Drummond, P. Dalladay-Simpson, R.T. Howie, P. López Ríos, E. Gregoryanz, C.J. Pickard, and R.J. Needs Phys. Rev. Lett. 120, 255701 (2018)
32. Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells B. Monserrat, J.-S. Park, S. Kim, and A. Walsh Appl. Phys. Lett. 112, 193903 (2018)
31. Strong coupling superconductivity in incommensurate host-guest structure of high-pressure bismuth P. Brown, K. Semeniuk, D. Wang, B. Monserrat, C.J. Pickard, F.M. Grosche Science Advances 4, eaao4793 (2018)
30. Phonon-assisted optical absorption in BaSnO3 from first principles B. Monserrat, C.E. Dreyer, and K.M. Rabe Phys. Rev. B 97, 104310 (2018)
29. Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values P. López Ríos, B. Monserrat, and R.J. Needs Phys. Rev. B 97, 054104 (2018)
28. Electron-phonon coupling from finite differences B. Monserrat J. Phys. Condens. Matter 30, 083001 (2018)
27. Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides B. Monserrat and D. Vanderbilt Phys. Rev. Materials 1, 054201 (2017)
26. Antiferroelectric topological insulators in orthorhombic AMgBi compounds (A = Li, Na, K) B. Monserrat, J.W. Bennett, K.M. Rabe, and D. Vanderbilt Phys. Rev. Lett. 119, 036802 (2017)
25. Quantum Monte Carlo study of the energetics of rutile, anatase, brookite and columbite TiO2 polymorphs J. Trail, B. Monserrat, P. López Ríos, R. Maezono, and R.J. Needs Phys. Rev. B 95, 121108(R) (2017)
24. First principles study of the dynamic Jahn-Teller distortion of the neutral vacancy in diamond J.C.A. Prentice, B. Monserrat, and R.J. Needs Phys. Rev. B 95, 014108 (2017)
23. Temperature dependence of the energy levels of methylammonium lead iodide perovskite from first principles W.A. Saidi, S. Poncé, and B. Monserrat J. Phys. Chem. Lett. 7, 5247 (2016)
22. Temperature effects in the band structure of topological insulators B. Monserrat and D. Vanderbilt Phys. Rev. Lett. 117, 226801 (2016)
21. Hexagonal structure of phase III of solid hydrogen B. Monserrat, R.J. Needs, E. Gregoryanz, and C.J. Pickard Phys. Rev. B 94, 134101 (2016)
20. Report on the sixth blind test of organic crystal-structure prediction methods A.M. Reilly et al. Acta Crystallogr. B 72, 439 (2016)
19. Vibrational effects on surface energies and band gaps in hexagonal and cubic ice E.A. Engel, B. Monserrat, and R.J. Needs J. Chem. Phys. 145, 044703 (2016)
18. Transition metal coordination complexes of chrysazin P.J. Beldon, S. Henke, B. Monserrat, S. Tominaka, N. Stock, and A.K. Cheetham CrystEngComm 18, 5121 (2016)
17. Quasiparticle and excitonic gaps of one-dimensional carbon chains E. Mostaani, B. Monserrat, N.D. Drummond, and C.J. Lambert Phys. Chem. Chem. Phys. 18, 14810 (2016)
16. Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines B. Monserrat Phys. Rev. B 93, 100301(R) (2016)
15. Vibrational averages along thermal lines B. Monserrat Phys. Rev. B 93, 014302 (2016)
14. Vibrational renormalization of the electronic band gap in hexagonal and cubic ice E.A. Engel, B. Monserrat, and R.J. Needs J. Chem. Phys. 143, 244708 (2015)
13. Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells J.H. Lloyd-Williams and B. Monserrat Phys. Rev. B 92, 184301 (2015)
12. Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling B. Monserrat, E.A. Engel and R.J. Needs Phys. Rev. B 92, 140302(R) (2015)
11. Quantum Monte Carlo study of the phase diagram of hydrogen at pressures of 100-400 GPa N.D. Drummond, B. Monserrat, J.H. Lloyd-Williams, P. López Ríos, C.J. Pickard, and R.J. Needs Nature Commun. 6, 7794 (2015)
10. Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice E.A. Engel, B. Monserrat, and R.J. Needs Phys. Rev. X 5, 021033 (2015)
9. Extracting semiconductor band gap zero-point corrections from experimental data B. Monserrat, G.J. Conduit, and R.J. Needs Phys. Rev. B 90, 184302 (2014)
8. Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple B. Monserrat, R.J. Needs, and C.J. Pickard J. Chem. Phys. 141, 134113 (2014)
7. Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: first-principles study B. Monserrat and R.J. Needs Phys. Rev. B 89, 214304 (2014)
6. Alloys based on Cr-Cr2Ta containing Si 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 Intermetallics 48, 62 (2014)
5. Dissociation of high-pressure solid molecular hydrogen: a quantum Monte Carlo and anharmonic vibrational study S. Azadi, B. Monserrat, W.M.C. Foulkes, and R.J. Needs Phys. Rev. Lett. 112, 165501 (2014)
4. Electron-phonon coupling and the metallization of solid helium at terapascal pressures B. Monserrat, N.D. Drummond, C.J. Pickard, and R.J. Needs Phys. Rev. Lett. 112, 055504 (2014)
3. Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress B. Monserrat, N.D. Drummond, and R.J. Needs Phys. Rev. B 87, 144302 (2013)
2. Epitaxial kinetics with an intermediate polyatomic species J.H. Lloyd-Williams, B. Monserrat, D.D. Vvedensky and A. Zangwill Phys. Rev. B 85, 161402(R) (2012)
1. Truncated spherical-wave basis set for first-principles pseudopotential calculations B. Monserrat and P.D. Haynes J. Phys. A 43, 465205 (2010)