Publications

95.	S. Chen, I.J. Parker, and B. Monserrat Temperature effects in topological insulators of transition metal dichalcogenide monolayers Phys. Rev. B 109, 155125 (2024)
94.	B. Peng, G.F. Lange, D. Bennett, K. Wang, R.-J. Slager, and B. Monserrat Photoinduced electronic and spin topological phase transitions in monolayer bismuth Phys. Rev. Lett. 132, 116601 (2024)
93.	E.E. Morgan, A. Zohar, S. Lipkin, B. Monserrat, S. Vaidyanathan, D. Loeffler, R. Zhang, K. Schierle-Arndt, A.K. Cheetham, and R. Seshadri Screening aluminium-based compounds as low-κ dielectrics for high-frequency applications Chem. Mater. 36, 1228 (2024)
92.	G.F. Lange, J.D.F. Pottecher, C. Robey, B. Monserrat, and B. Peng Negative refraction of Weyl phonons at twin quartz interfaces ACS Materials Lett. 6, 847 (2024)
91.	S.-W. Kim, K. Wang, S. Chen, L.J. Conway, G.L. Pascut, I. Errea, C.J. Pickard, and B. Monserrat On the dynamical stability of copper-doped lead apatite npj Comput. Mater. 10, 16 (2024)	Media coverage Nature Research Communities
90.	P. Dalladay-Simpson, B. Monserrat, L. Zhang, and F. Gorelli Distinct vibrational signatures and complex phase behavior in metallic oxygen Matter Radiat. Extremes 9, 028401 (2024)
89.	S.-W. Kim, L.J. Conway, C.J. Pickard, G.L. Pascut, and B. Monserrat Microscopic theory of colour in lutetium hydride Nature Commun. 14, 7360 (2023)
88.	Z. Zhang, M. Zhu, H. Song, F. Liu, B. Monserrat, C.J. Pickard, D. Duan, and T. Cui Theoretical design of ellipsoidal nodal surface semimetals via hypervalent hydrides at high pressure Phys. Rev. B 108, 205119 (2023)
87.	Y. Liu, B. Monserrat, and J. Wiktor Strong electron-phonon coupling and bipolarons in Sb₂S₃ Phys. Rev. Materials 7, 085401 (2023)
86.	C. Liu, I. Errea, C. Ding, C.J. Pickard, L.J. Conway, B. Monserrat, Y.-W. Fang, Q. Lu, J. Sun, J. Boronat, and C. Cazorla Excitonic insulator to superconductor phase transition in ultra-compressed helium Nature Commun. 14, 4458 (2023)
85.	S. Deng, S. Chen, B. Monserrat, E. Artacho, and S.S. Saxena Pressure-induced transitions in FePS₃: Structural, magnetic and electronic properties SciPost Phys. 15, 020 (2023)
84.	A.F. Harper, B. Monserrat, and A.J. Morris Finite-temperature effects on the x-ray absorption spectra of crystalline alumina from first principles AIP Advances 13, 055015 (2023)
83.	R.A. Jagt, I. Bravić, L. Eyre, K. Gałkowski, J. Borowiec, K.R. Dudipala, M. Baranowski, M. Dyksik, T.W.J. van de Goor, T. Kreouzis, M. Xiao, A. Bevan, P. Płochocka, S.D. Stranks, F. Deschler, B. Monserrat, J.L. MacManus-Driscoll, and R.L.Z. Hoye Layered BiOI single crystals capable of detecting low dose rates of X-rays Nature Commun. 14, 2452 (2023)	Media coverage Chemistry World, Oxford University Research News, Cambridge University Research News
82.	A. Jan, T. Rembert, S. Taper, J. Symonowicz, N. Strkalj, T. Moon, Y.S. Lee, H. Bae, H.J. Lee, D.-H. Choe, J. Heo, J. MacManus-Driscoll, B. Monserrat, and G. Di Martino In operando optical tracking of oxygen vacancy migration and phase change in few nanometers ferroelectric HZO memories Adv. Funct. Mater. 33, 2214970 (2023)
81.	S. Chen, P.T. Salzbrenner, and B. Monserrat Nonuniform grids for Brillouin zone integration and interpolation Phys. Rev. B 106, 155102 (2022)
80.	G.H. Ahmed, Y. Liu, I. Bravić, X. Ng, I. Heckelmann, P. Narayanan, M.S. Fernández, B. Monserrat, D.N. Congreve, and S. Feldmann Luminescence enhancement due to symmetry breaking in doped halide perovskite nanocrystals J. Am. Chem. Soc. 144, 15862 (2022)
79.	B. Peng, D. Bennet, I. Bravić, and B. Monserrat Tunable photostriction of halide perovskites through energy dependent photoexcitation Phys. Rev. Mater. 6, L082401 (2022)
78.	Z. Lin, Y. Liu, Z. Wang, S. Xu, S. Chen, W. Duan, and B. Monserrat Phonon-limited valley polarization in transition-metal dichalcogenides Phys. Rev. Lett. 129, 027401 (2022)
77.	A.R. Bowman, S.D. Stranks, and B. Monserrat Investigation of singlet fission–halide perovskite interfaces Chem. Mater. 34, 4865 (2022)
76.	E.E. Morgan, H.A. Evans, K. Pilar, C.M. Brown, R.J. Clément, R. Maezono, R. Seshadri, B. Monserrat, and A.K. Cheetham Lattice dynamics in the NASICON NaZr₂(PO₄)₃ solid electrolyte from temperature-dependent neutron diffraction, NMR, and ab initio computational studies Chem. Mater. 34, 4029 (2022)
75.	J. Willis, I. Bravić, R.R. Schnepf, K.N. Heinselman, B. Monserrat, T. Unold, A. Zakutayev, D.O. Scanlon, and A. Crovetto Prediction and realisation of high mobility and degenerate p-type conductivity in CaCuP thin films Chem. Sci. 13, 5872 (2022)
74.	A.C. Lee, B. Peng, K. Du, H.-H. Kung, B. Monserrat, S.W. Cheong, C.J. Won, and G. Blumberg Chiral electronic excitations in the quasi-two-dimensional Rashba system BiTeI Phys. Rev. B 105, L161105 (2022)
73.	S. Qiao, Y.-N. Wu, X. Yan, B. Monserrat, S.-H. Wei, and B. Huang Temperature effect on charge-state transition levels of defects in semiconductors Phys. Rev. B 105, 115201 (2022)
72.	S. Chen, A. Bouhon, R.-J. Slager, and B. Monserrat Non-Abelian braiding of Weyl nodes via symmetry-constrained phase transitions Phys. Rev. B 105, L081117 (2022)
71.	B. Peng, A. Bouhon, R.-J. Slager, and B. Monserrat Multigap topology and non-Abelian braiding of phonons from first principles Phys. Rev. B 105, 085115 (2022)
70.	G.F. Lange, A. Bouhon, B. Monserrat, and R.-J. Slager Topological continuum charges of acoustic phonons in two dimensions and the Nambu-Goldstone theorem Phys. Rev. B 105, 064301 (2022)
69.	B. Peng, A. Bouhon, B. Monserrat, and R.-J. Slager Phonons as a platform for non-Abelian braiding and its manifestation in layered silicates Nature Commun. 13, 423 (2022)
68.	B. Peng, S. Murakami, B. Monserrat, and T. Zhang Degenerate topological line surface phonons in quasi-1D double helix crystal SnIP npj Comput. Mater. 7, 195 (2021)
67.	Z. Li, B. Peng, M.-L. Lin, Y.-C. Leng, B. Zhang, C. Pang, P.-H. Tan, B. Monserrat, and F. Chen Phonon-assisted electronic states modulation of few-layer PdSe₂ at terahertz frequencies npj 2D Mater. Appl. 5, 87 (2021)
66.	F. Zanca, L.T. Glasby, S. Chong, S. Chen, J. Kim, D. Fairen-Jimenez, B. Monserrat and P.Z. Moghadam Computational techniques for characterisation of electrically conductive MOFs: quantum calculations and machine learning approaches J. Mater. Chem. C 9, 13584 (2021)
65.	K.-Q. Lin, C.S. Ong, S. Bange, P.E. Faria Junior, B. Peng, J.D. Ziegler, J. Zipfel, C. Bäuml, N. Paradiso, K. Watanabe, T. Taniguchi, C. Strunk, B. Monserrat, J. Fabian, A. Chernikov, D.Y. Qiu, S.G. Louie, and J.M. Lupton Narrow-band high-lying excitons with negative-mass electrons in monolayer WSe₂ Nature Commun. 12, 5500 (2021)	Media coverage Phys.org, Diario de Mallorca (Spanish), Scinexx (German)
64.	T.W.J. van de Goor, Y. Liu, S. Feldmann, S.A. Bourelle, T. Neumann, T. Winkler, N.D. Kelly, C. Liu, M.A. Jones, S.P. Emge, R.H. Friend, B. Monserrat, F. Deschler, and S.E. Dutton Impact of orientational glass formation and local strain on photo-induced halide segregation in hybrid metal-halide perovskites J. Phys. Chem. C 125, 15025 (2021)
63.	T.J.H. Hele, B. Monserrat, and A.M. Alvertis Systematic improvement of molecular excited state calculations by inclusion of nuclear quantum motion: A mode-resolved picture and the effect of molecular size J. Chem. Phys. 154, 244109 (2021)
62.	S. Feldmann, M.K. Gangishetty, I. Bravić, T. Neumann, B. Peng, T. Winkler, R.H. Friend, B. Monserrat, D.N. Congreve, and F. Deschler Charge carrier localization in doped perovskite nanocrystals enhances radiative recombination J. Am. Chem. Soc. 143, 8647 (2021)	Media coverage Cambridge University Research News, AZO Optics
61.	M. Peña-Alvarez, J. Binns, M. Martinez-Canales, B. Monserrat, G.J. Ackland, P. Dalladay-Simpson, R.T. Howie, C.J. Pickard, and E. Gregoryanz Synthesis of Weaire–Phelan barium polyhydride J. Phys. Chem. Lett. 12, 4910 (2021)
60.	P. Parzefall, J. Holler, M. Scheuck, A. Beer, K.-Q. Lin, B. Peng, B. Monserrat, P. Nagler, M. Kempf, T. Korn, and C. Schüller Moiré phonons in twisted MoSe₂-WSe₂ heterobilayers and their correlation with interlayer excitons 2D Materials 8, 035030 (2021)
59.	K.-Q. Lin, P.E. Faria Junior, J.M. Bauer, B. Peng, B. Monserrat, M. Gmitra, J. Fabian, S. Bange, and J.M. Lupton Twist-angle engineering of excitonic quantum interference and optical nonlinearities in stacked 2D semiconductors Nature Commun. 12, 1553 (2021)
58.	D. Fang, S. Chen, Y. Li, and B. Monserrat Direct band gap and strong Rashba effect in van der Waals heterostructures of InSe and Sb single layers J. Phys. Condens. Matter 33, 155001 (2021)
57.	C.P. Koçer, K. Haule, G.L. Pascut, and B. Monserrat Efficient lattice dynamics calculations for correlated materials with DFT+DMFT Phys. Rev. B 102, 245104 (2020)
56.	B. Monserrat, J.G. Brandenburg, E.A. Engel, and B. Cheng Liquid water contains the building blocks of diverse ice phases Nature Commun. 11, 5757 (2020)	Media coverage Nature Research Communities
55.	B. Peng, Y. Hu, S. Murakami, T. Zhang, and B. Monserrat Topological phonons in oxide perovskites controlled by light Science Advances 6, eabd1618 (2020)	Media coverage MSM paper of the month
54.	Y. Xie, B. Peng, I. Bravić, Y. Yu, Y. Dong, R. Liang, Q. Ou, B. Monserrat, and S. Zhang Highly efficient blue‐emitting CsPbBr₃ perovskite nanocrystals through neodymium doping Adv. Sci. 7, 2001698 (2020)
53.	K. Trachenko, B. Monserrat, C.J. Pickard, and V.V. Brazhkin Speed of sound from fundamental physical constants Science Advances 6, eabc8662 (2020)	Media coverage New Scientist, Physics World, The Economist, Phys.org, Science News, Tech Explorist, Science Alert, The Irish News, Daily Mail, Sky News
52.	A.M. Alvertis, R. Pandya, L.A. Muscarella, N. Sawhney, M. Nguyen, B. Ehrler, A. Rao, R.H. Friend, A.W. Chin, and B. Monserrat Impact of exciton delocalization on exciton-vibration interactions in organic semiconductors Phys. Rev. B 102, 081122(R) (2020)
51.	A.M. Alvertis, R. Pandya, C. Quarti, L. Legrand, T. Barisien, B. Monserrat, A.J. Musser, A. Rao, A.W. Chin, and D. Beljonne First principles modeling of exciton-polaritons in polydiacetylene chains J. Chem. Phys. 153, 084103 (2020)
50.	B. Peng, H. Zhang, W. Chen, B. Hou, Z.-J. Qiu, H. Shao, H. Zhu, B. Monserrat, D. Fu, H. Weng, and C.M. Soukoulis Sub-picosecond photo-induced displacive phase transition in two-dimensional MoTe₂ npj 2D Mater. Appl. 4, 14 (2020)
49.	V.-A. Ha, B. Karasulu, R. Maezono, G. Brunin, J. Basile Varley, G.-M. Rignanese, B. Monserrat, and G. Hautier Boron phosphide as a p-type transparent conductor: Optical absorption and transport through electron-phonon coupling Phys. Rev. Materials 4, 065401 (2020)
48.	R.J. Hunt, B. Monserrat, V. Zólyomi, and N.D. Drummond Diffusion quantum Monte Carlo and GW study of the electronic properties of monolayer and bulk hexagonal boron nitride Phys. Rev. B 101, 205115 (2020)
47.	J. Sung, C. Schnedermann, L. Ni, A. Sadhanala, R.Y.S. Chen, C. Cho, L. Priest, J.M. Lim, H.-K. Kim, B. Monserrat, P. Kukura, and A. Rao Long-range ballistic propagation of carriers in methylammonium lead iodide perovskite thin films Nature Phys. 16, 171 (2020)	Media coverage Phys.org, PV Magazine
46.	B. Monserrat and A. Narayan Unraveling the topology of ZrTe5 by changing temperature Phys. Rev. Research 1, 033181 (2019)
45.	S. Chen, R. Maezono, J. Chen, F.M. Grosche, C.J. Pickard, B. Monserrat Chemical and structural stability of superconducting In5Bi3 driven by spin-orbit coupling J. Phys. Mater. 3, 015007 (2019)
44.	B. Peng, I. Bravić, J.L. MacManus-Driscoll, and B. Monserrat Topological semimetallic phase in PbO2 promoted by temperature Phys. Rev. B 100, 161101(R) (2019)
43.	J.A. Steele, P. Puech, B. Monserrat, B. Wu, R.X. Yang, T. Kirchartz, H. Yuan, G. Fleury, D. Giovanni, E. Fron, M. Keshavarz, E. Debroye, G. Zhou, T.C. Sum, A. Walsh, J. Hofkens, and M.B.J. Roeffaers Role of electron–phonon coupling in the thermal evolution of bulk Rashba-like spin-split lead halide perovskites exhibiting dual-band photoluminescence ACS Energy Lett. 4, 2205 (2019)
42.	I. Bravić and B. Monserrat Finite temperature optoelectronic properties of BAs from first principles Phys. Rev. Mater. 3, 065402 (2019)
41.	B. Monserrat, S.E. Ashbrook, and C.J. Pickard Nuclear magnetic resonance spectroscopy as a dynamical structural probe of hydrogen under high pressure Phys. Rev. Lett. 122, 135501 (2019)
40.	E. Cannuccia, B. Monserrat, and C. Attaccalite Theory of phonon-assisted luminescence in solids: application to hexagonal boron nitride Phys. Rev. B 99, 081109(R) (2019)
39.	J.M. Richter, K. Chen, A. Sadhanala, J. Butkus, J.P.H. Rivett, R.H. Friend, B. Monserrat, J.M. Hodgkiss, and F. Deschler Direct bandgap behaviour in Rashba-type metal halide perovskites Adv. Mater. 30, 1803379 (2018)
38.	D. Wickramaratne, C.E. Dreyer, B. Monserrat, J.-X. Shen, J.L. Lyons, A. Alkauskas, and C.G. Van de Walle Defect identification based on first-principles calculations for deep level transient spectroscopy Appl. Phys. Lett. 113, 192106 (2018)
37.	A.J. Morris and B. Monserrat Optical absorption driven by dynamical symmetry breaking in indium oxide Phys. Rev. B 98, 161203(R) (2018)
36.	M. Santoro, D. Colognesi, B. Monserrat, E. Gregoryanz, L. Ulivi, and F.A. Gorelli High pressure vibrational properties of dense rubidium Phys. Rev. B 98, 104107 (2018)
35.	J. Lee, B. Monserrat, I.D. Seymour, Z. Liu, S.E. Dutton, and C.P. Grey An ab initio investigation on the electronic structure, defect energetics, and magnesium kinetics in Mg3Bi2 J. Mater. Chem. A 6, 16983 (2018)
34.	B. Monserrat, M. Martinez-Canales, R.J. Needs, and C.J. Pickard Helium-iron compounds at terapascal pressures Phys. Rev. Lett. 121, 015301 (2018)
33.	B. Monserrat, N.D. Drummond, P. Dalladay-Simpson, R.T. Howie, P. López Ríos, E. Gregoryanz, C.J. Pickard, and R.J. Needs Structure and metallicity of phase V of hydrogen Phys. Rev. Lett. 120, 255701 (2018)
32.	B. Monserrat, J.-S. Park, S. Kim, and A. Walsh Role of electron-phonon coupling and thermal expansion on band gaps, carrier mobility, and interfacial offsets in kesterite thin-film solar cells Appl. Phys. Lett. 112, 193903 (2018)
31.	P. Brown, K. Semeniuk, D. Wang, B. Monserrat, C.J. Pickard, F.M. Grosche Strong coupling superconductivity in incommensurate host-guest structure of high-pressure bismuth Science Advances 4, eaao4793 (2018)
30.	B. Monserrat, C.E. Dreyer, and K.M. Rabe Phonon-assisted optical absorption in BaSnO3 from first principles Phys. Rev. B 97, 104310 (2018)
29.	P. López Ríos, B. Monserrat, and R.J. Needs Stochastic sampling of quadrature grids for the evaluation of vibrational expectation values Phys. Rev. B 97, 054104 (2018)
28.	B. Monserrat Electron-phonon coupling from finite differences J. Phys. Condens. Matter 30, 083001 (2018)
27.	B. Monserrat and D. Vanderbilt Temperature dependence of the bulk Rashba splitting in the bismuth tellurohalides Phys. Rev. Mater. 1, 054201 (2017)
26.	B. Monserrat, J.W. Bennett, K.M. Rabe, and D. Vanderbilt Antiferroelectric topological insulators in orthorhombic AMgBi compounds (A = Li, Na, K) Phys. Rev. Lett. 119, 036802 (2017)
25.	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 Phys. Rev. B 95, 121108(R) (2017)
24.	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 Phys. Rev. B 95, 014108 (2017)
23.	W.A. Saidi, S. Poncé, and B. Monserrat Temperature dependence of the energy levels of methylammonium lead iodide perovskite from first principles J. Phys. Chem. Lett. 7, 5247 (2016)
22.	B. Monserrat and D. Vanderbilt Temperature effects in the band structure of topological insulators Phys. Rev. Lett. 117, 226801 (2016)	Media coverage Physics Synopsis
21.	B. Monserrat, R.J. Needs, E. Gregoryanz, and C.J. Pickard Hexagonal structure of phase III of solid hydrogen Phys. Rev. B 94, 134101 (2016)
20.	A.M. Reilly et al. Report on the sixth blind test of organic crystal-structure prediction methods Acta Crystallogr. B 72, 439 (2016)
19.	E.A. Engel, B. Monserrat, and R.J. Needs Vibrational effects on surface energies and band gaps in hexagonal and cubic ice J. Chem. Phys. 145, 044703 (2016)
18.	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)
17.	E. Mostaani, B. Monserrat, N.D. Drummond, and C.J. Lambert Quasiparticle and excitonic gaps of one-dimensional carbon chains Phys. Chem. Chem. Phys. 18, 14810 (2016)
16.	B. Monserrat Correlation effects on electron-phonon coupling in semiconductors: many-body theory along thermal lines Phys. Rev. B 93, 100301(R) (2016)
15.	B. Monserrat Vibrational averages along thermal lines Phys. Rev. B 93, 014302 (2016)
14.	E.A. Engel, B. Monserrat, and R.J. Needs Vibrational renormalization of the electronic band gap in hexagonal and cubic ice J. Chem. Phys. 143, 244708 (2015)
13.	J.H. Lloyd-Williams and B. Monserrat Lattice dynamics and electron-phonon coupling calculations using nondiagonal supercells Phys. Rev. B 92, 184301 (2015)
12.	B. Monserrat, E.A. Engel and R.J. Needs Giant electron-phonon interactions in molecular crystals and the importance of nonquadratic coupling Phys. Rev. B 92, 140302(R) (2015)
11.	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 hydrogen at pressures of 100-400 GPa Nature Commun. 6, 7794 (2015)
10.	E.A. Engel, B. Monserrat, and R.J. Needs Anharmonic nuclear motion and the relative stability of hexagonal and cubic ice Phys. Rev. X 5, 021033 (2015)
9.	B. Monserrat, G.J. Conduit, and R.J. Needs Extracting semiconductor band gap zero-point corrections from experimental data Phys. Rev. B 90, 184302 (2014)
8.	B. Monserrat, R.J. Needs, and C.J. Pickard Temperature effects in first-principles solid state calculations of the chemical shielding tensor made simple J. Chem. Phys. 141, 134113 (2014)
7.	B. Monserrat and R.J. Needs Comparing electron-phonon coupling strength in diamond, silicon, and silicon carbide: first-principles study Phys. Rev. B 89, 214304 (2014)
6.	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)
5.	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 Phys. Rev. Lett. 112, 165501 (2014)
4.	B. Monserrat, N.D. Drummond, C.J. Pickard, and R.J. Needs Electron-phonon coupling and the metallization of solid helium at terapascal pressures Phys. Rev. Lett. 112, 055504 (2014)
3.	B. Monserrat, N.D. Drummond, and R.J. Needs Anharmonic vibrational properties in periodic systems: energy, electron-phonon coupling, and stress Phys. Rev. B 87, 144302 (2013)
2.	J.H. Lloyd-Williams, B. Monserrat, D.D. Vvedensky and A. Zangwill Epitaxial kinetics with an intermediate polyatomic species Phys. Rev. B 85, 161402(R) (2012)
1.	B. Monserrat and P.D. Haynes Truncated spherical-wave basis set for first-principles pseudopotential calculations J. Phys. A 43, 465205 (2010)