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 Mg_{3}Bi_{2} | 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 BaSnO_{3} 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 TiO_{2} 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-Cr_{2}Ta 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) |