Related papers: Semiconducting Electrides Derived From Sodalite: A…
Due to its exceptional lithium storage capacity silicon is considered as a promising candidate for anode material in lithium-ion batteries (LIBs). In the present work we demonstrate that methods of the soft X-ray emission spectroscopy…
We propose a superlattice model to describe superconductivity in layered materials, such as the borocarbide families with the chemical formul\ae\ $RT_2$B$_2$C and $RT$BC, with $R$ being (essentially) a rare earth, and $T$ a transition…
Electron conductivity is an important material property that can provide a wealth of information about the underlying system. Especially, the response of the conductivity with respect to electromagnetic fields corresponds to various…
Materials science and the study of the electronic properties of solids are a major field of interest in both physics and engineering. The starting point for all such calculations is single-electron, or non-interacting, band structure…
In this work, we use density functional theory calculations to demonstrate how spontaneous electric polarizations can be induced \textit{via} a hybrid improper ferroelectric mechanism in iodide perovskites, a family well-known to display…
We suggest a new family of Co/Ni-based materials that may host unconventional high temperature superconductivity (high-T$_c$). These materials carry layered square lattices with each layer being formed by vertex-shared transition metal…
Diamond Si is a semiconductor with an indirect band gap that is the basis of modern semiconductor technology. Although many metastable forms of Si were observed using diamond anvil cells for compression and chemical precursors for…
We posit that there exist deep and fundamental relationships between the above seemingly very different materials. The carrier concentration-dependences of the electronic behavior in the conducting organic charge-transfer solids and layered…
Superconducting circuits are exceptionally flexible, enabling many different devices from sensors to quantum computers. Separately, epitaxial semiconductor devices such as spin qubits in silicon offer more limited device variation but…
The alkali halides are ionic compounds. Each alkali atom donates an electron to a halogen atom, leading to ions with full shells. The valence band is mainly located on halogen atoms, while, in a traditional picture, the conduction band is…
Two-dimensional electronic materials such as graphene and transition metal dichalgenides feature unique electrical and optical properties due to the conspirative effect of band structure, orbital coupling, and crystal symmetry. Synthetic…
We design two new I2-II-IV-VI4 quaternary semiconductors Cu$_2$ZnTiSe$_4$ and Cu$_2$ZnTiS$_4$, and systematically study the crystal and electronic structure by employing first-principles electronic structure calculations. Among the…
Photocatalytic water splitting is a promising strategy for large-scale clean energy production. However, efficient and low-cost solid-state photocatalysts are still lacking. We present here first-principles calculations to investigate the…
High temperature superconductivity emerges in the cuprate compounds upon changing the electron density of an insulator in which the electron spins are antiferromagnetically ordered. A key characteristic of the superconductor is that…
The layered iron superconductors are discussed using electronic structure calculations. The four families of compounds discovered so far, including Fe(Se,Te) have closely related electronic structures. The Fermi surface consists of…
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…
Unusually large spontaneous and piezoelectric fields in the III-V nitrides have led to the making of an entirely new class of two-dimensional electron gas. Fluctuation from a perfectly periodic binary structure in highly polar semiconductor…
With advances in exfoliation and synthetic techniques, atomically thin films of semiconducting transition metal dichalcogenides have recently been isolated and characterized. Their two-dimensional structure, coupled with a direct band gap…
Near-room-temperature electronic transport of annealing induced semiconducting crystallites embedded within its amorphous counterpart is treated within the effective-medium approach. As such, the mixtures transport coefficients become…
Oxide superlattices and microstructures hold the promise for creating a new class of devices with unprecedented functionalities. Density-functional studies of the recently fabricated superlattices of lattice-matched perovskite titanates…