523 citations · 2k across the 21 of their papers we have counts for
21 papers
Missing theoretical evidence for conventional room temperature superconductivity in low enthalpy structures of carbonaceous sulfur hydrides
Moritz Gubler, José A. Flores-Livas, Anton Kozhevnikov +1
To elucidate the geometric structure of the putative room temperature superconductor, carbonaceous sulfur hydride, at high pressure, we present the results of an extensive computat…
Absence of conventional room temperature superconductivity at high pressure in carbon doped HS
Tianchun Wang, Motoaki Hirayama, Takuya Nomoto +3
In this work, we show that the same theoretical tools that successfully explain other hydrides systems under pressure seem to be at odds with the recently claimed conventional room…
First-Principles Design of Halide-Reduced Electrides: Magnetism and Topological Phases
Tonghua Yu, Motoaki Hirayama, José A. Flores-Livas +3
We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global stru…
High-pressure synthesis of BaRhO, a rhodate analogue of the layered perovskite Sr-ruthenate
I. Kurata, José A. Flores-Livas, H. Sugimoto +6
A new layered perovskite-type oxide BaRhO was synthesized by a high-pressure technique with the support of convex-hull calculations. The crystal and electronic structure we…
Reaching room temperature superconductivity by optimizing doping in LaH?
José A. Flores-Livas, Tianchun Wang, Takuya Nomoto +4
Intuitively, doping represents one of the most promising avenues for optimization of best prospect superconductors (SC) such as conventional high-pressure SCs with record critical…
Quantum Crystal Structure in the 250 K Superconducting Lanthanum Hydride
Ion Errea, Francesco Belli, Lorenzo Monacelli +8
The discovery of superconductivity at 200 K in the hydrogen sulfide system at large pressures [1] was a clear demonstration that hydrogen-rich materials can be high-temperature sup…
A Perspective on Conventional High-Temperature Superconductors at High Pressure: Methods and Materials
José A. Flores-Livas, Lilia Boeri, Antonio Sanna +3
Two hydrogen-rich materials, HS and LaH, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the s…
Emergence of hidden phases of methylammonium lead-iodide (CHNHPbI) upon compression
José A. Flores-Livas, Daniele Tomerini, Maximilian Amsler +3
We perform a thorough structural search with the minima hopping method (MHM) to explore low-energy structures of methylammonium lead iodide. By combining the MHM with a forcefield,…
Accurate, Large-Scale and Affordable Hybrid-PBE0 Calculations with GPU-Accelerated Supercomputers
Laura E. Ratcliff, A. Degomme, José A. Flores-Livas +2
Performing high accuracy hybrid functional calculations for condensed matter systems containing a large number of atoms is at present computationally very demanding - when not out…
Elemental Phosphorus: structural and superconducting phase diagram under pressure
José A. Flores-Livas, Antonio Sanna, Alexander P. Drozdov +4
Pressure-induced superconductivity and structural phase transitions in phosphorous (P) are studied by resistivity measurements under pressures up to 170 GPa and fully c…
The Elephant in the Room of Density Functional Theory Calculations
Stig Rune Jensen, Santanu Saha, José A. Flores-Livas +4
Using multiwavelets, we have obtained total energies and corresponding atomization energies for the GGA-PBE and hybrid-PBE0 density functionals for a test set of 211 molecules with…
Emergence of superconductivity in doped HO ice at high pressure
José A. Flores-Livas, Antonio Sanna, Arkadiy Davydov +2
We investigate the possibility of achieving high-temperature superconductivity in hydrides under pressure by inducing metallization of otherwise insulating phases through doping, a…
Superconductivity in metastable phases of phosphorus-hydride compounds under high pressure
José A. Flores-Livas, Maximilian Amsler, Christoph Heil +6
Hydrogen-rich compounds have been extensively studied both theoretically and experimentally in the quest for novel high-temperature superconductors. Reports on sulfur-hydride attai…
L1 stacked binaries as candidates for hard magnets: FePt, MnAl and MnGa
Yu-ichiro Matsushita, Galia Madjarova, C. Felser +3
A novel strategy of stacking binary magnets to enhance the magneto crystalline anisotropy is explored. This strategy is used in the search for hard magnets by studying FePt/MnGa an…
High temperature superconductivity in sulfur and selenium hydrides at high pressure
José A. Flores-Livas, Antonio Sanna, E. K. U. Gross
Due to its low atomic mass hydrogen is the most promising element to search for high-temperature phononic superconductors. However, metallic phases of hydrogen are only expected at…
Superconductivity in intercalated group-IV honeycomb structures
José A. Flores-Livas, Antonio Sanna
We present a theoretical investigation on electron-phonon superconductivity of honeycomb MX layered structures. Where X is one element of the group-IV (C, Si or Ge) and M an al…
Low-energy silicon allotropes with strong absorption in the visible for photovoltaic applications
Silvana Botti, José A. Flores-Livas, Maximilian Amsler +2
We present state-of-the-art first-principle calculations of the electronic and optical properties of silicon allotropes with interesting characteristics for applications in thin-fi…
Prediction of a novel monoclinic carbon allotrope
Maximilian Amsler, José A. Flores-Livas, Silvana Botti +2
A novel allotrope of carbon with symmetry was identified during an \emph{ab-initio} minima-hopping structural search which we call -carbon. This structure is predicted…
High pressure structures of disilane and their superconducting properties
Maximilian Amsler, José A. Flores-Livas, Thomas J. Lenosky +4
A systematic ab initio search for low enthalpy phases of disilane (Si_2H_6) at high pressures was performed based on the minima hopping method. We found a novel metallic phase of d…
The crystal structure of cold compressed graphite
Maximilian Amsler, José A. Flores-Livas, Lauri Lehtovaara +10
Through a systematic structural search we found an allotrope of carbon with Cmmm symmetry which we predict to be more stable than graphite for pressures above 10 GPa. This material…
Enhancing the superconducting transition temperature of BaSi2 by structural tuning
José A. Flores-Livas, Régis Debord, Silvana Botti +3
We present a joint experimental and theoretical study of the superconducting phase of the layered binary silicide BaSi2. Compared with the layered AlB2 structure of graphite or dib…