Related papers: First-principles calculation method and its applic…
While the ground state of magnetic materials is in general well described on the basis of spin density functional theory (SDFT), the theoretical description of finite-temperature and non-equilibrium properties require an extension beyond…
In this paper, a second-order accurate method was developed for calculating fluid flows in complex geometries. This method uses cut-Cartesian cell mesh in finite volume framework. Calculus is employed to relate fluxes and gradients along…
Piezoelectrics have long been studied using parameterized models fit to experimental data, starting with the work of Devonshire in 1954. Much has been learned using such approaches, but they can also miss major phenomena if the materials…
A general method is presented to unfold band structures of first-principles super-cell calculations with proper spectral weight, allowing easier visualization of the electronic structure and the degree of broken translational symmetry. The…
The ability in experiments to control the relative twist angle between successive layers in two-dimensional (2D) materials offers a new approach to manipulating their electronic properties; we refer to this approach as "twistronics". A…
A numerical method is developed to efficiently calculate the stress (and displacement) field in finite 2D rectangular media. The solution is expanded on a function basis with elements that satisfy the Navier-Cauchy equation. The obtained…
The advancements in additive manufacturing (AM) technology have allowed for the production of geometrically complex parts with customizable designs. This versatility benefits large-scale space-frame structures, as the individual design of…
We develop a fully first-principles approach for spin dynamics based on density functional perturbation theory. We demonstrate that the magnon wavefunction can be expressed by a set of electronic wavefunctions obtained from the…
In this work we conduct a numerical search of non-trivial mechanisms, leading to new tendencies towards long-range ferromagnetic ordering in two-dimensional materials. For this purpose we employ an original variant of pairwise infinitesimal…
This paper presents a combined numerical-theoretical study of the macroscopic behavior and local field distributions in a special class of two-dimensional periodic composites with viscoplastic phases. The emphasis is on strongly nonlinear…
Previous works have controversially claimed near-room temperature ferromagnetism in two-dimensional (2D) VSe$_2$, with conflicting results throughout the literature. These discrepancies in magnetic properties between both phases (T and H…
We present a new first-principle theory for the calculation of the macroscopic second-order susceptibility chi^(2), based on the Time-Dependent Density-Functional Theory approach. Our method allows to include straightforwardly the many-body…
New finite element methods are proposed for elliptic interface problems in one and two dimensions. The main motivation is not only to get an accurate solution but also an accurate first order derivative at the interface (from each side).…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
Due to advances in computer hardware and new algorithms, it is now possible to perform highly accurate many-body simulations of realistic materials with all their intrinsic complications. The success of these simulations leaves us with a…
This paper implements topology optimization on two-dimensional manifolds. In this paper, the material interpolation is implemented on a material parameter in the partial differential equation used to describe a physical field, when this…
The electronic band structures and optical properties of cubic, tetragonal, and monoclinic phases of HfO2 are calculated using the first-principles linear augmented plane-wave method, within the density functional theory and generalized…
For many-electron systems, the second-order reduced density matrix (2-RDM) provides sufficient information for characterizing their properties of interests in physics and chemistry, ranging from total energy, magnetism, quantum correlation…
One of the ultimate goals of computational modeling in condensed matter is to be able to accurately compute materials properties with minimal empirical information. First-principles approaches such as the density functional theory (DFT)…
The exotic properties of two-dimensional (2D) materials and 2D heterostructures, built by forming heterogeneous multi-layered stacks, have been widely explored across a number of subject matters following the goal to invent, design, and…