523 citations · 2k across the 21 of their papers we have counts for
7 papers · 1 filter
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…
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…
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…
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…
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…