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High pressure structures, phase diagram and superconductivity of polonium hydrides have been systematically investigated through the first-principles calculations based on the density functional theory. With the increasing pressure, several…
Metal carbides have attracted a great deal of attention due to their diverse geometric motifs, remarkable physicochemical properties, and widespread practical applications. However, there is still a lack of systematic understanding…
Using first-principles variable-composition evolutionary methodology, we explored the high-pressure structures of beryllium hydrides between 0 and 400 GPa. We found that BeH$_2$ remains the only stable compound in this pressure range. The…
Electronic properties of super-atomic crystals have not been sufficiently explored due to the versatility of their building units; moreover, their inter-unit couplings are even poorly understood. Here, we present a joint experiment-theory…
As a class of electron-rich materials, electrides demonstrate promising applications in many fields. However, the required high pressure restricts the practical applications to some extent. This study reveals that the unique feature of…
Two-dimensional (2D) strongly correlated electron systems underlie many of the most important phenomena in contemporary condensed matter physics, including the Quantum Hall Effect (QHE), ``high T_c'' superconductivity, and possible exotic…
This work introduces a new class of two-dimensional crystals with the structure AC$_8$XC$_8$, consisting of two layers of graphene, a chalcogen (X = O, S, Se, Te) intercalation layer, and an alkaline earth (A = Be, Ca, Mg, Sr, Ba) adlayer.…
In a recently published article Mayo et al.[Chemistry of Materials 2017, 29, 5787] presented the ground state crystal structures of various experimentally unknown Li-Sn intermetallic compounds at ambient pressure (~0 GPa) and 0 K…
Polyhydrides have been shown to form novel structures at high pressure, which may be found in the interiors of giant planets. With density functional molecular dynamics simulations we studied the behavior of ammonium polyhydride compounds…
The recent report of pressure-induced structure transition and signature of superconductivity with Tc = 80 K above 14 GPa in the La3Ni2O7 crystals has garnered considerable attention. To further elaborate this discovery, we carried out…
Changes in atomic coordination numbers at high pressures are fundamental to condensed-matter physics because they initiate the emergence of unexpected structures and phenomena. Silicon is capable of forming eight-, nine-, and…
We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…
Pnictogens and chalcogens are both viable anions for promoting Fe-based superconductivity and intense research activity in the related families has established systematic correlation between the Fe-anion height and the superconducting…
The electronic properties of solids are determined by the crystal structure and interactions between electrons, giving rise to a variety of collective phenomena including superconductivity, strange metals and correlated insulators. The…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
The effect of hydrostatic pressure on the electronic structures of iron pnictide superconducting compounds LiFeAs and NaFeAs through density functional theory based first principles studies are presented, using the predicted crystal…
High-transition-temperature (high-T_c) superconductivity in cuprates has been discovered for more than three decades, but the underlying mechanism remains a mystery. Cuprates are the only unconventional superconducting family that host bulk…
The search for room-temperature superconducting materials has been at the center of modern research for decades. The recent discovery of high-temperature superconductivity, under extreme pressure in hydrogen-rich materials, is a tremendous…
Solid-state batteries (SSBs) can offer a paradigm shift in battery safety and energy density. Yet, the promise hinges on the ability to integrate high-performance electrodes with state-of-the-art solid electrolytes. For example, lithium…
Artificial lattices have served as a platform to study the physics of unconventional superconductivity. We study semiconductor artificial graphene -- a honeycomb superlattice imposed on a semiconductor heterostructure -- which hosts the…