相关论文: DFT insights into the new Hf-based chalcogenide MA…
We show that the magnetic properties of high-entropy alloys (HEAs) can be captured by \textit{ab initio} calculations within the coherent potential approximation, where the atomic details of the high-entropy mixing are considered as an…
This study uses the Density Functional Theory to explore the pressure dependent properties of hexagonal BeB2C. The metallic nature of BeB2C was substantiated at ambient pressure, with pressure induced alterations in electronic band…
Dynamic density functional theory (DDFT) is a promising approach for predicting the structural evolution of a drying suspension containing one or more types of colloidal particles. The assumed free-energy functional is a key component of…
The derivative discontinuity of the exchange-correlation (xc) energy at integer particle number is a property of the exact, unknown xc functional of density functional theory (DFT) which is absent in many popular local and semilocal…
FeTi-based hydrides have recently re-attracted attention as stationary hydrogen storage materials due to favorable reversibility, good sorption kinetics and relatively low costs compared to alternative intermetallic hydrides. Employing the…
We use ultrafast optical spectroscopy to investigate the electronic and lattice dynamics of the charge-density wave (CDW) material 1$T$-TiSe$_2$ across various temperatures and pump fluences. We reveal a close relationship between the…
Chalcogenide materials are an important class of phase change material (PCMs) owing to their employment in digital memory solutions. Chalgogenide materials have applications in phase change random access memory (PCRAM) due to their ability…
We perform density functional theory (DFT) calculations of five solid phases and the liquid phase of tin. The calculations include cold curves of the five solid phases, phonon calculations in the quasi-harmonic approximation over a range of…
Atomic metallic hydrogen has been produced in the laboratory at high pressure and low temperature, prompting further investigations of its different properties. However, purely experimental approaches are infeasible because of the extreme…
Two-dimensional hydrogenated graphene (HC6) represents a promising platform for exploring emergent electronic phases. Owing to its high electronic density of states at the Fermi level, HC6 is expected to support phonon-mediated…
Describing the (a) electronic and magnetic properties (EMP) of antiferromagnetic or paramagnetic phases of compounds generally requires the knowledge of (b) the spin configurations and lattice structure (SCLS) of such phases at a given…
Single-crystal elastic moduli, Cij, and the B1-B2 phase transition of NaCl were investigated experimentally, using time-domain Brillouin scattering (TDBS), and theoretically, via density-functional-theory (DFT), to 41 GPa. Thus, we largely…
The changes of magnetic properties upon heat treatment of a metastable supersaturated solid solution processed by severe plastic deformation are investigated by in-situ AC-hysteresis measurements. Data are analyzed in the framework of…
SiC polytypes have been studied for decades, both experimentally and with atomistic simulations, yet no consensus has been reached on the factors that determine their stability and growth. Proposed governing factors are…
Monolayer Fe$_2$C is expected to possess strong electronic correlations, which can significantly contribute to electronic and magnetic properties. In this work we consider electronic and magnetic properties of MXene Fe$_2$C within the…
We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic X-ray scattering…
Transition metal dichalcogenides provide a versatile platform for tunable ferroic phenomena at the atomic scale owing to their reduced dimensionality. Here we investigate the structural, magnetic, and ferroelectric properties of bulk solid…
High-pressure torsion (HPT), a technique of severe plastic deformation (SPD), is shown as a promising processing method for exchange-spring magnetic materials in bulk form. Powder mixtures of Fe and SmCo$_{5}$ are consolidated and deformed…
The high-pressure structural behavior of lanthanum monochalcogenides is investigated by theory and experiment. Theory comprises density functional calculations of LaS, LaSe and LaTe with the general gradient approximation for exchange and…
The martensitic {\alpha} --> {\omega} transition was investigated in Ti under hydrostatic pressure. The calculations were carried out using the density functional theory (DFT) framework in combination with the Birch-Murnaghan equation of…