Related papers: Computational insights into phase equilibria betwe…
At this centenary of the discovery of superconductivity, the design of new and more useful superconductors remains as enigmatic as ever. These materials play crucial roles both for fundamental science and applications, and they hold great…
Wide band gap materials are particularly relevant at high temperatures. The band gap shrinkage at higher temperatures prevents device applications with narrow band gap semiconductors. Considering $\alpha$-phase strontium cyanurate as a…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
This study presents a computational framework to investigate and predict the complicated multiphase properties of eco-friendly lead-free piezoelectric materials, which are crucial for sustainable technological progress. Although their…
In the search for stable topological semimetals with clean band profiles, we have screened all the 3$d$ metal-intercalated transition-metal dichalcogenides (3dI-TMDCs) by performing hybrid-functional-based ab initio calculations. Two…
The Li$_2$S-P$_2$S$_5$ pseudo-binary system has been a valuable source of promising superionic conductors, with $\alpha$-Li$_3$PS$_4$, $\beta$-Li$_3$PS$_4$, HT-Li$_7$PS$_6$, and Li$_7$P$_3$S$_{11}$ having excellent room temperature Li-ion…
Motivated by the fully gapped superconductivity in iron-based superconductors with uncompensated electron pockets, we propose a spin singlet, but orbital triplet analogue of the superfluid phase of He-3B. We show that orbital triplets with…
All carbon electronics based on graphene has been an elusive goal. For more than a decade, the inability to produce significant band-gaps in this material has prevented the development of semiconducting graphene. While chemical…
First-principle FLAPW-GGA band structure calculations are employed to obtain the structural, electronic properties and chemical bonding picture for two related layered phases, namely, quaternary oxyarsenides LaZnAsO and YZnAsO. These…
We survey the landscape of binary hydrides across the entire periodic table from 10 to 500 GPa using a crystal structure prediction method. Building a critical temperature ($T_c$) model, with inputs arising from density of states…
In this work we explore the phase diagram of the binary Nb-S system from ambient pressures up to 250 GPa using $ab$ $initio$ evolutionary crystal structure prediction. We find several new stable compositions and phases, especially in the…
Rutile Sn$_{1-x}$Ge$_x$O$_{2}$ alloys are promising materials for high-power electronic applications due to their dopability and tunable ultra-wide band gaps. We use first-principles density functional theory and statistical mechanics to…
We investigate band gaps, equilibrium structures, and phase stabilities of several bulk polymorphs of wide-gap oxide semiconductors ZnO, TiO2,ZrO2, and WO3. We are particularly concerned with assessing the performance of hybrid functionals…
Non-reciprocal interactions are among the simplest mechanisms that drive a physical system out of thermal equilibrium, leading to novel phenomena such as oscillatory pattern formation. In this paper, we introduce a ternary phase separation…
We study the thermodynamics of clean, layered superconductor/ferromagnet nanostructures using fully self consistent methods to solve the microscopic Bogoliubov-deGennes equations. From these self-consistent solutions the condensation free…
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…
The structure of the superconducting gap provides important clues on the symmetry of the order parameter and the pairing mechanism. The presence of nodes in the gap function imposed by symmetry implies an unconventional order parameter,…
We have studied a near-surface two-dimensional electron gas based on an InAs quantum well on a GaAs substrate. In devices without a dielectric layer we estimated large electron mobilities on the order of $10^5$ cm$^2$/Vs. We have observed…
For certain complex superconducting systems, the superconducting properties get enhanced under mesoscopic point contacts made of elemental non-superconducting metals. However, understanding of the mechanism through which such contact…
Pseudogap formation is an ubiquitous phenomena in strongly-correlated superconductors, for example cuprates, heavy-fermion superconductors, and iron pnictides. As the system is cooled, an energy gap opens in the excitation spectrum before…