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98. P. Ghosh, A.M. Alvertis, R. Chowdhury, P. Murto, A.J. Gillett, S. Dong, A.J. Sneyd, H.-H. Cho, E.W. Evans, B. Monserrat, F. Li, C. Schnedermann, H. Bronstein, R.H. Friend, and A. Rao
Decoupling excitons from high-frequency vibrations in organic molecules
Nature 629, 355 (2024)
Media coverage
Nature News and Views
97. T. Chakraborty, B. Monserrat, A. Tănase, R.I. Walton, and B. Karasulu
Computational discovery of superior vanadium-niobate-based cathode materials for next-generation all-solid-state lithium-ion battery applications
J. Mater. Chem. A 12, 10059 (2024)
96. B. Liu, W. Allison, B. Peng, N. Avidor, B. Monserrat, and A.P. Jardine
Distinguishing quasiparticle-phonon interactions by ultrahigh-resolution lifetime measurements
Phys. Rev. Lett. 132, 176202 (2024)
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, 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,, 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, 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)