相关论文: Looking for new thermoelectric materials among the…
High-throughput calculations are a very promising tool for screening a large number of compounds in order to discover new useful materials. Ternary intermetallic are thus investigated in the present work to find new compounds potentially…
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search…
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 development of new high dielectric materials is essential for advancement in modern electronics. Oxides are generally regarded as the most promising class of high dielectric materials for industrial applications as they possess both…
Intriguing physical property of materials stems from their chemical constituent whereas the connection between them is often not clear. Here, we uncover a general chemical classification for the two quantum phases in the honeycomb ABX…
Since their discovery around a century ago, the structure and chemistry of the multi-functional half-Heusler semiconductors have been studied extensively as three component systems. The elemental groups constituting these ternary compounds…
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…
The discovery of novel high-temperature superconductor materials holds transformative potential for a wide array of technological applications. However, the combinatorially vast chemical and configurational search space poses a significant…
Technetium, element 43, is the only radioactive transition metal. It occurs naturally on earth in only trace amounts. Experimental investigation of its possible compounds is thus inherently difficult and limited. Half of the…
Large-scale computational surveys are increasingly used to map the landscape of stable crystalline materials. We report a high-throughput energy screening of inorganic crystals that enumerates binary and ternary compositions up to a…
The discovery of intrinsic magnetic topological order in $\rm MnBi_2Te_4$ has invigorated the search for materials with coexisting magnetic and topological phases. These multi-order quantum materials are expected to exhibit new topological…
It is well known that the high electric conductivity, large Seebeck coefficient, and low thermal conductivity are preferred for enhancing thermoelectric performance, but unfortunately, these properties are strongly inter-correlated with no…
We explore the stability of structure exhibiting hybridization gaps across a broad range of binary and ternary intermetallic compositions by means of band structure and total energy calculations. This search reveals previously unknown…
Novel wide-band-gap semiconductors are needed for next-generation power electronic but there is a gap between a promising material and a functional device. Finding stable contacts is one of the major challenges, which is currently dealt…
In 2006, a novel cobalt-based superalloy was discovered [1] with mechanical properties better than some conventional nickel-based superalloys. As with conventional superalloys, its high performance arises from the precipitate-hardening…
We have given a summary on our theoretical predictions of three kinds of topological semimetals (TSMs), namely, Dirac semimetal (DSM), Weyl semimetal (WSM) and Node-Line Semimetal (NLSM). TSMs are new states of quantum matters, which are…
Ti-based two-dimensional transition-metal carbides (MXenes) have attracted attention due to their superior properties and are being explored across various applications1,2. Despite their versatile properties, superconductivity has never…
Chemists and material scientists have often focused on the properties of previously reported compounds, leaving out numerous unreported but chemically plausible compounds that could have interesting properties. For example, the 18-valence…
Topological materials (TMs) showcase intriguing physical properties defying expectations based on conventional materials, and hold promise for the development of devices with new functionalities. While several theoretically proposed TMs…
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…