187 citations · 3.1k across the 76 of their papers we have counts for
77 papers
Giant Electron-Phonon Coupling Induced Band-Gap Renormalization in Anharmonic Silver Chalcohalide Antiperovskites
Pol Benítez, Siyu Chen, Ruoshi Jiang +6
Silver chalcohalide antiperovskites (CAP), AgXY (X = S, Se; Y = Br, I), are a family of highly anharmonic inorganic compounds with great potential for energy applications. Ho…
Characterization of Spin-Orbit Effects in Superconductors InBi and InSb
Yao Wei, Siyu Chen, Bartomeu Monserrat
We report a first principles computational analysis of two phonon-mediated superconductors, InBi and InSb. We show that spin-orbit coupling leads to splitti…
Topologically-enhanced exciton transport
Joshua J. P. Thompson, Wojciech J. Jankowski, Robert-Jan Slager +1
Excitons dominate the optoelectronic response of many materials. Depending on the time scale and host material, excitons can exhibit free diffusion, phonon-limited diffusion, or po…
Circularly polarised electroluminescence from chiral excitons in vacuum-sublimed supramolecular semiconductor thin films
Rituparno Chowdhury, Marco D. Preuss, Hwan-Hee Cho +21
Materials with chiral electronic structures are of great interest. We report a triazatruxene, TAT, molecular semiconductor with chiral alkyl side chains that crystallises from solu…
Excitonic topology and quantum geometry in organic semiconductors
Wojciech J. Jankowski, Joshua J. P. Thompson, Bartomeu Monserrat +1
Excitons drive the optoelectronic properties of organic semiconductors which underpin devices including solar cells and light-emitting diodes. Here we show that excitons can exhibi…
Origin of competing charge density waves in kagome metal ScVSn
Kang Wang, Siyu Chen, Sun-Woo Kim +1
Understanding competing charge density wave (CDW) orders in the bilayer kagome metal ScVSn remains challenging. Experimentally, upon cooling, short-range order with wave ve…
Lattice dynamics of quasi-2D perovskites from first-principles
Emily Y. Chen, Bartomeu Monserrat
We present the vibrational properties and phonon dispersion for quasi-2D hybrid organic-inorganic perovskites (BA)CsPbI, (HA)CsPbI, (BA)(MA)PbI,…
Temperature effects in topological insulators of transition metal dichalcogenide monolayers
Siyu Chen, Isaac J. Parker, Bartomeu Monserrat
We investigate the role of temperature on the topological insulating state of metal dichalcogenide monolayers, 1T-MX (M=W, Mo and X=S, Se). Using first principles calc…
Photo-induced electronic and spin topological phase transitions in monolayer bismuth
Bo Peng, Gunnar F. Lange, Daniel Bennett +3
Ultrathin bismuth exhibits rich physics including strong spin-orbit coupling, ferroelectricity, nontrivial topology, and light-induced structural dynamics. We use \textit{ab initio…
On the dynamical stability of copper-doped lead apatite
Sun-Woo Kim, Kang Wang, Siyu Chen +5
The recent claim of room temperature superconductivity in a copper-doped lead apatite compound, called LK-99, has sparked remarkable interest and controversy. Subsequent experiment…
High-chirality and multiquaternion Weyl nodes in hexagonal ReO
Siyu Chen, Robert-Jan Slager, Bartomeu Monserrat +1
The formation of two-band nodal points in gapless topological phases, referred to as conventional Weyl nodes, relies solely on translational symmetry. However, when coupled with ot…
Negative refraction of Weyl phonons at twin quartz interfaces
Juan D. F. Pottecher, Gunnar F. Lange, Cameron Robey +2
In nature, -quartz crystals frequently form contact twins - two adjacent crystals with the same chemical structure but different crystallographic orientation, sharing a common l…
Microscopic theory of colour in lutetium hydride
Sun-Woo Kim, Lewis J. Conway, Chris J. Pickard +2
Nitrogen-doped lutetium hydride has recently been proposed as a near-ambient-conditions superconductor. Interestingly, the sample transforms from blue to pink to red as a function…
Excitonic Insulator to Superconductor Phase Transition in Ultra-Compressed Helium
Cong Liu, Ion Errea, Chris Pickard +8
Helium, the second most abundant element in the universe, exhibits an extremely large electronic band gap of about eV at low pressures ( GPa). While the metallization…
Strong electron-phonon coupling and carrier self-trapping in SbS
Yun Liu, Julia Wiktor, Bartomeu Monserrat
Antimony sulphide (SbS) is an Earth-abundant and non-toxic material that is under investigation for solar energy conversion applications. However, it still suffers from poo…
Pressure-induced transitions in FePS: Structural, magnetic and electronic properties
Shiyu Deng, Siyu Chen, Bartomeu Monserrat +2
FePS is a prototype van der Waals layered antiferromagnet and a Mott insulator under ambient conditions, which has been recently reported to go through a pressure-induced dimen…
Nonuniform grids for Brillouin zone integration and interpolation
Siyu Chen, Pascal T. Salzbrenner, Bartomeu Monserrat
We present two developments for the numerical integration of a function over the Brillouin zone. First, we introduce a nonuniform grid, which we refer to as the Farey grid, that ge…
Computational prediction of samarium hydride at megabar pressure
Zelong Zhao, Siyu Chen, Bartomeu Monserrat +2
Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches t…
Finite Temperature Effects on the X-ray Absorption Spectra of Crystalline Aluminas from First Principles
Angela F. Harper, Bartomeu Monserrat, Andrew J. Morris
By including phonon-assisted transitions within plane-wave DFT methods for calculating the X-ray absorption spectrum (XAS) we obtain the Al K-edge XAS at 300 K for two AlO…
Universal mechanism of luminescence enhancement in doped perovskite nanocrystals from symmetry analysis
Ghada H. Ahmed, Yun Liu, Ivona Bravić +7
Metal-halide perovskite nanocrystals have demonstrated excellent optoelectronic properties for light-emitting applications. Isovalent doping with various metals (M2+) can be used t…
Tunable photostriction of halide perovskites through energy dependent photoexcitation
Bo Peng, Daniel Bennett, Ivona Bravić +1
Halide perovskites exhibit giant photostriction, that is, volume or shape changes upon illumination. However, the microscopic origin of this phenomenon remains unclear and there ar…
Chiral Electronic Excitations in a Quasi-2D Rashba System BiTeI
A. C. Lee, B. Peng, K. Du +5
The optical transitions between spin-polarized bands of the quasi-two dimensional Rashba system BiTeI are investigated using polarization resolved resonant Raman spectroscopy. We d…
Temperature Effect on Charge-state Transition Levels of Defects in Semiconductors
Shuang Qiao, Yu-Ning Wu, Xiaolan Yan +3
Defects are crucial in determining the overall physical properties of semiconductors. Generally, the charge-state transition level (TEL), one of the key physical quantities that de…
A study of singlet fission-halide perovskite interfaces
Alan R. Bowman, Samuel D. Stranks, Bartomeu Monserrat
A method for improving the efficiency of solar cells is combining a low-bandgap semiconductor with a singlet fission material (which converts one high energy singlet into two low e…