Related papers: A computational high-throughput search for new ter…
Computational searches for new materials are naturally turning from binary systems, to ternary and other multicomponent systems, and beyond. Here, we select the industrially-relevant metals titanium and aluminium and report the results of…
We use ab initio global structural prediction, and specifically the minima hopping method, to explore the periodic table in search of novel oxide phases. In total, we study 183 different compositions of the form MXO2, where M=(Cu, Ag, Au)…
The search for hydride compounds that exhibit high $T_c$ superconductivity has been extensively studied. Within the range of binary hydride compounds, the studies have been developed well including data-driven searches as a topic of…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
The Fe-Si-O ternary system, central to modeling the interiors of terrestrial planets, remains poorly constrained at Terapascal (TPa) pressures characteristic of super-Earth mantles. Using a combination of crystal-structure prediction and ab…
Since the discovery of copper oxide superconductor in 1986 [1], extensive efforts have been devoted to the search of new high-Tc superconducting materials, especially high-Tc systems other than cuprates. The recently discovered quaternary…
The Li-Sn binary system has been the focus of extensive research because it features Li-rich alloys with potential applications as battery anodes. Our present re-examination of the binary system with a combination of machine learning and ab…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
We review five years of experimental and theoretical attempts (2020-2025) to enhance the superconducting critical temperature ($\textit{T$_c$}$) of hydrogen-rich compounds by alloying binary superhydrides with additional elements. Despite…
The abundant chemical compositions in ternary hydrides bring much more possibility to explore high temperature superconductors under lower pressure. Here we constructed 115 ternary hydrides on the basis of the elements substitution using 16…
A new computational tool has been developed to model, discover, and optimize new alloys that simultaneously satisfy up to eleven physical criteria. An artificial neural network is trained from pre-existing materials data that enables the…
Very recently (November, 2010, PRB, 82, 180520R), the first ThCr2Si2-type ternary superconductor K0.8Fe2Se2 with enhanced TC ~ 31 K has been discovered. This finding has stimulated much activity in search for related materials and triggered…
Fe, Mg, and O are among the most abundant elements in terrestrial planets. While the behavior of the Fe-O, Mg-O, and Fe-Mg binary systems under pressure have been investigated, there are still very few studies of the Fe-Mg-O ternary system…
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H,…
High-temperature superconductivity has been found in Fe-, Ni-, and Cu-based compounds but has remained elusive in Co-based materials. The recent discovery of superconductivity in pressurized bilayer nickelate La$_3$Ni$_2$O$_7$ has renewed…
Despite the increasing importance of hafnium in numerous technological applications, experimental and computational data on its binary alloys is sparse. In particular, data is scant on those binary systems believed to be phase separating.…
Within 4 different crystal structures, 2280 ternary intermetallic configurations have been investigated via high-throughput density functional theory calculations in order to discover new semiconducting materials. The screening is…
Ternary or more complex hydrogen-rich hydrides are the main hope of reaching room-temperature superconductivity at high pressures. Their chemical space is vast and its exploration is challenging. Here we report the investigation of the…
Expanding the library of known inorganic materials with functional electronic or magnetic behavior is a longstanding goal in condensed matter physics and materials science. Recently, the transition metal chalchogenides including selenium…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…