Related papers: What can one learn about material structure given …
Twistronics has received much attention as a new method to manipulate the properties of 2D van der Waals structures by introducing moir\'e patterns through a relative rotation between two layers. Here we begin a theoretical exploration of…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
Epitaxial strain is a proven route to enhancing the properties of complex oxides, however, the details of how the atomic structure accommodates strain are poorly understood due to the difficulty of measuring the oxygen positions in thin…
While topological materials are not restricted to crystals, there is no efficient method to diagnose topology in non-crystalline solids such as amorphous materials. Here we introduce the structural spillage, a new indicator that predicts…
Most modern calculations of many-electron atoms use basis sets of atomic orbitals. An accurate account for the electronic correlations in heavy atoms is very difficult computational problem and optimization of the basis sets can reduce…
Using density functional theory calculations, many researchers have predicted that various tungsten-nitride compounds WN$_x$ ($x$ > 1) will be "ultra-compressible" or "superhard", $i.e.$ as hard as or harder than diamond. These compounds…
We present the first ab initio lattice calculations of spin and density correlations in hot neutron matter using high-fidelity interactions at next-to-next-to-next-to-leading order (N3LO) in chiral effective field theory. These correlations…
For a given many-electron molecule, it is possible to define a corresponding one-electron Schr\"odinger equation, using potentials derived from simple atomic densities, whose solution predicts fairly accurate molecular orbitals for single-…
Electron-phonon coupling (EPC) is fundamental for understanding the behavior of molecules and crystals, influencing phenomena such as charge transport, energy transfer, phase transitions, and polaron formation. Accurate computational…
Chemical and mineral compositions of asteroids reflect the formation and history of our Solar System. This knowledge is also important for planetary defence and in-space resource utilisation. We aim to develop a fast and robust…
Oxide perovskite materials of type ABO3 have a wide range of technological applications, such as catalysts in solid oxide fuel cells and as light-absorbing materials in solar photovoltaics. These materials often exhibit differential…
We give a systematic and self-contained account of the construction of geometrically decomposed bases and degrees of freedom in finite element exterior calculus. In particular, we elaborate upon a previously overlooked basis for one of the…
Neutron structure functions can be extracted from proton and deuteron data and a representation of the deuteron structure. This procedure does not require DIS approximations or quark structure assumptions. We find that the results depend…
Electronic density of states (DOS) is a key factor in condensed matter physics and material science that determines the properties of metals. First-principles density-functional theory (DFT) calculations have typically been used to obtain…
We have developed an efficient and reliable methodology for crystal structure prediction, merging ab initio total-energy calculations and a specifically devised evolutionary algorithm. This method allows one to predict the most stable…
A means to extract the fine-structure constant $\alpha$ from precision spectroscopic data on one-electron ions is presented. We show that in an appropriately weighted difference of the bound-electron $g$ factor and the ground state energy,…
We introduce one- and two-dimensional `exponential shapelets': orthonormal basis functions that efficiently model isolated features in data. They are built from eigenfunctions of the quantum mechanical hydrogen atom, and inherit mathematics…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
A highly fluorinated anatase lattice has been recently reported, providing a new class of materials whose general chemical formula is $\rm Ti_{1- \mathit x}\square_{\mathit x}X_{4\mathit x}O_{2- 4\mathit x}$ (X$^-$ = F$^-$ or OH$^-$). To…
The structure of a dressed quark is utilized to evaluate the structure function of proton and pion. It is found that there is a simple relationship between $F_{2}^{p}$ and $F_{2}^{\pi}$. The ambiguity in the normalization of $F_{2}^{\pi}$…