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Cerium-based intermetallics have garnered significant research attention as potential new permanent magnets. In this study, we explore the compositional and structural landscape of Ce-Co-Cu ternary compounds using a machine learning…
Since the discovery of the TTF-TCNQ charge transfer complex as the first metallic material composed of molecules, many other molecular metals were reported. It was however only recently that the first metal-free single-component organic…
The discovery of novel quantum materials within ternary phase spaces containing antagonistic pair such as Fe with Bi, Pb, In, and Ag, presents significant challenges yet holds great potential. In this work, we investigate the stabilization…
Cation disorder is an important design criterion for technologically relevant transition-metal (TM) oxides, such as radiation-tolerant ceramics and Li-ion battery electrodes. In this letter, we use a combination of first-principles…
Knowing oxide-forming ability is vital to gain desired or avoid deleterious oxides formation through tuning oxidizing environment and materials chemistry. Here, we have conducted a comprehensive thermodynamic analysis of 137 binary oxides…
We use high-throughput first-principles sampling to investigate competitive factors that determine the crystal structure of high-entropy alloys (HEAs) and the energetics dependence of the stable phase on the atomic configuration of fully…
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 structure optimization to obtain thermodynamically stable or…
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)…
Transition metal (TM) compounds present a very big class of materials with quite diverse properties. There are among them insulators, metals, systems with insulator-metal transitions; most magnetic systems are TM compounds; there are among…
The fundamental principles underlying the arrangement of elements into solid compounds with an enormous variety of crystal structures are still largely unknown. This study presents a general overview of the structure types appearing in an…
Highly charged ions of heavy actinides from uranium to einsteinium are studied theoretically to find optical transitions sensitive to the variation of the fine structure constant. A number of promising transitions have been found in ions…
Employing {\it ab initio} electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X$_2$X$^\prime$Z, where X = Mn, Fe or Co; Z = Al or Si; and X$^\prime$ changes along the row of 4$d$…
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent…
Predicting and characterizing the crystal structure of materials is a key problem in materials research and development. We report the results of ab initio LDA/GGA computations for the following systems: AgAu, AgCd, AgMg, AgMo*, AgNa,…
We have derived new detailed abundances of Mg, Ca, and the Fe-group elements Sc through Zn (Z = 21-30) for 37 main sequence turnoff very metal-poor stars ([Fe/H] <= -2.1). We analyzed Keck HIRES optical and near-UV high signal-to-noise…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
The chemical composition of an exoplanet is a key ingredient in constraining its formation history. Iron is the most abundant transition metal, but has never been directly detected in an exoplanet due to its highly refractory nature.…
The basic magnetic and electronic properties of most binary compounds have been well known for decades. Therefore the recent announcement of superconductivity at 39 K in the simple binary ceramic compound MgB2 is surprising. This compound,…
The superconducting transition temperatures of high-Tc compounds based on copper, iron, ruthenium and certain organic molecules are discovered to be dependent on bond lengths, ionic valences, and Coulomb coupling between electronic bands in…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…