Related papers: Metavalent bonding in crystalline solids: how does…
A new class of deep eutectic solvents are presented where one component of the system is inherently volatile, enabling a premeditated, auto-destructive capability which leads inexorably to a series of novel crystal structures. These…
A new frontier in condensed matter physics is to stack atomically thin layered-materials with different properties and create intriguing phenomena which do not exist in any of the constituent layers. Transition metal dichalcogenide…
Molecular crystals are a flexible platform to induce novel electronic phases. Due to the weak forces between molecules, intermolecular distances can be varied over relatively larger ranges than interatomic distances in atomic crystals. On…
Crystal structures and microstructural features, such as structural phase transitions, defect structures, chemical and structural inhomogeneities, are known to have profound effects on the physical properties of superconducting materials.…
The spatial distribution of the internal pressure of an electron fluid, which spontaneously arises at the formation of a molecule or a crystal, is linked to the main features of chemical bonding in molecular crystals. The local pressure is…
A simple model of the molecular crystal of $N$ atoms as a statistical mixture in real space of $NX$ atoms in excited and $N(1-X)$ atoms in well localized ground state is considered. The phase coherence of the atomic wave functions is…
Attempts to explain correlated-electron superconductivity have largely focused on the proximity of the superconducting state to antiferromagnetism. Yet, there exist many correlated-electron systems that exhibit insulator-superconducting…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The choice that a solid system "makes" when adopting a crystal structure (stable or metastable) is ultimately governed by the interactions between electrons forming chemical bonds. By analyzing 6 prototypical binary transition-metal…
The covalent-like characteristics of hydrogen bonds offer a new perspective on intermolecular interactions. Here, using density functional theory and post-Hartree-Fock methods, we reveal that there are two bonding molecular orbitals (MOs)…
This article reviews theoretical and experimental work on the novel physics in multiband superconductors. Multiband superconductors are characterized by multiple superconducting energy gaps in different bands with interaction between Cooper…
This study systematically investigates the electronic structure and bonding properties of two-dimensional bilayer transition metal chalcogenides MX2 (M = Mo, W; X = S, Se, Te) using density functional theory calculations. By analyzing band…
The recent reports on high-temperature superconductivity above 190 K in hydrogen sulfide at 200 GPa pressure, exceeding all previously discovered superconductors, has greatly invigorated the interest in dense hydrogen-rich solids. In this…
In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…
The MCAS Way extends the MCAS concept of atomic orbitals to molecular bonding. There are many examples given for each bonding type. Part I: The MCAS atomic orbital concept. There are no spherical orbitals and spin pairing does not occur…
The electron-phonon interaction is of central importance for the electrical and thermal properties of solids, and its influence on superconductivity, colossal magnetoresistance, and other many-body phenomena in correlated-electron materials…
In$_2$Se$_3$ is a semiconductor material that can be stabilized in different crystal structures (at least one 3D and several 2D layered structures have been reported) with diverse electrical and optical properties. This feature has plagued…
In superionic compounds one component pre-melts providing high ionic conductivity to solid state electrolytes. Here, we find sublattice melting in colloidal crystals of oppositely charged particles that are highly asymmetric in size and…
Two-dimensional (2D) semiconducting transition metal dichalcogenides (TMDs) can withstand a large deformation without fracture or inelastic relaxation, making them attractive for application in novel strain-engineered and flexible…
It is known that covalently bonded materials undergo nonthermal structure transformations upon ultrafast excitation of an electronic system, whereas metals exhibit phonon hardening. Here we study how ionic bonds react to electronic…