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The development of new-generation permanent magnets is based on experimental efforts and innovative theoretical tools for modeling magnetic properties. Magnetocrystalline anisotropy energy (MAE) - one of the main intrinsic properties of…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
The stability of possible termination structures for the (010) surface of forsterite, $ Mg_2SiO_4 $, is studied using a density functional theory (DFT) based thermodynamic approach. The DFT calculations are used to estimate the surface…
Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory…
The generalized stacking fault energy is a key ingredient to mesoscale models of dislocations. Here we develop an approach to quantify the dependence of generalized stacking fault energies on the degree of chemical disorder in…
We have carried out density-functional theory (DFT) calculations to study the magnetic stability of both ferromagnetic (FM) and anti-ferromagnetic (AFM) states in monolayer 1T-CrTe2. Our results show that the AFM order is lower in energy…
Computational screening for new and improved catalyst materials relies on accurate and low-cost predictions of key parameters such as adsorption energies. Here, we use recently developed compressed sensing methods to identify descriptors…
We present the results of simulation studies of a model binary metal-metalloid alloy in which we characterize and explain the local coordination structure, the intermediate structure associated with the packing of these coordination…
The magnetic ground state of FeRh is highly sensitive towards the lattice constant. This, in addition to partially filled d-shells of Fe and Rh, posed a significant challenge for Density Functional Theory (DFT) calculations in the past.…
The prediction of energetically stable crystal structures formed by a given chemical composition is a central problem in solid-state physics. In principle, the crystalline state of assembled atoms can be determined by optimizing the energy…
We discover the detailed atomic structure of $d$-MgZnY, a stable decagonal quasicrystal alloy of the layered Frank-Kasper type, and related phases, using the "tiling and decoration" approach. The atoms have invariable sites in the rectangle…
The ability to predict the composition- and temperature-dependent stability of refractory complex concentrated alloys (RCCAs) is vital to the design of high-temperature structural alloys. Here, we present a model based on first-principles…
High-entropy alloys (HEAs) were presumed to have a configurational entropy as high as that of an ideally mixed solid solution (SS) of multiple elements in near-equal proportions. However, enthalpic interactions inevitably render such…
Knowledge of the atomic geometry of a surface is a prerequisite for any detailed understanding of the surface's electronic structure and chemical properties. Previous studies have convincingly demonstrated that density functional theory…
First-principle calculations were performed within the framework of the density functional theory (DFT) using FP-LAPW method as implemented in WIEN2k code to determine the structural stability, electronic and magnetic properties of…
Two-dimensional mixtures of dipolar colloidal particles with different dipole moments exhibit extremely rich self-assembly behaviour and are relevant to a wide range of experimental systems, including charged and super-paramagnetic colloids…
The derivation of the state of the art tensorial versions of Fundamental Measure Theory (a form of classical Density Functional Theory for hard spheres) are re-examined in the light of the recently introduced concept of global stability of…
This paper compares two approaches for investigating the near-surface composition profile that results from surface segregation in the so-called Cantor alloy, an equi-molar alloy of CoCrFeMnNi. One approach consists of atomistic computer…
Understanding the properties of warm dense hydrogen is of key importance for the modeling of compact astrophysical objects and to understand and further optimize inertial confinement fusion (ICF) applications. The work horse of warm dense…