Related papers: First-principles phase stability, bonding, and ele…
We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
We have used density functional theory to study the recently predicted MAX phase borides Hf2AB (A = Pb, Bi) in where the mechanical, electronic, thermal, and optical properties have been investigated for the first time. A good agreement of…
High-valence actinide oxides are critical to understanding the behavior of 5f-electrons, yet their structural and electronic properties remain poorly understood due to challenges in synthesis and handling. We report the first Raman…
Alloys with a first-order magnetic transition are central to solid-state refrigeration technology, sensors and actuators, or spintronic devices. The discontinuous nature of the transition in these materials is a consequence of the coupling…
The multipole concept, which characterizes the spacial distribution of scalar and vector objects by their angular dependence, has already become widely used in various areas of physics. In recent years it has become employed to…
While solid-state materials are commonly classified as covalent, ionic, or metallic, there are cases that defy these iconic bonding mechanisms. A prominent example is given by phase-change materials (PCMs) for data storage or photonics,…
Using density functional theory the ground state structural, electronic, and magnetic properties of monatomic lithium and sodium chains with low average density are investigated. A metallic, zigzag ground state structure is predicted but,…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
First-principles-based materials screening is systematically performed to discover new combinations of chemical elements possibly making shape-memory alloys (SMAs). The B2, D03, and L21 crystal structures are considered as the parent…
The discovery of two-dimensional (2D) materials possessing switchable spontaneous polarization with atomic thickness opens up exciting opportunities to realize ultrathin, high-density electronic devices with potential applications ranging…
We investigate the properties of nuclear matter at the first-order phase transitions (FOPT) such as liquid-gas phase transition, kaon condensation, and hadron-quark phase transition. As a general feature of the FOPT of matter consisting of…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
It is essential to know the arrangement of the atoms in a material in order to compute and understand its properties. Searching for stable structures of materials using first-principles electronic structure methods, such as density…
Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…
Plutonium dioxide is of high technological importance in nuclear fuel cycle and is particularly crucial in long-term storage of Pu-based radioactive waste. Using first-principles density-functional theory, in this paper we systematically…
Organic molecular solids can exhibit rich phase diagrams. In addition to structurally unique phases, translational and rotational degrees of freedom can melt at different state points, giving rise to partially disordered solid phases. The…
Superconductivity arises in the layered iron-pnictide compounds when magnetic long range order disappears. We use first principles density functional methods to study magnetic arrangements that may compete with long range order near the…
We report nonresonant inelastic x-ray scattering from the semi-core 5d levels of several actinide compounds. Dipole-forbidden, high-multipole features form a rich bound-state spectrum dependent on valence electron configuration and…
Using an ab initio density functional theory (DFT) based electronic structure method, we study the effects of adatoms on the electronic properties of monolayer transition metal dichalcogenide (TMD) Molybdenum-disulfide (MoS2). We consider…