Related papers: Deformation, lattice instability, and metallizatio…
Electronic structures of FeSi and Fe$_{1.02}$Si$_{0.98}$ under pressure (achieved through volume compression) have been investigated by using DFT+DMFT and KKR-CPA methods, respectively. The widening of band-gap with increasing pressure…
Single crystalline FeSi samples with a conducting surface state (CSS) were studied under high pressure ($\textit{P}$) and magnetic field ($\textit{B}$) by means of electrical resistance ($\textit{R}$) measurements to explore how the bulk…
We report a detailed theoretical study of the electronic structure, spectral properties, and lattice parameters of bulk FeSe under pressure using a fully charge self-consistent implementation of the density functional theory plus dynamical…
It was recently proposed that the stress state of a material can also be altered via electron or hole doping, a concept termed electronic stress (ES), which is different from the traditional mechanical stress (MS) due to lattice contraction…
The uniaxial elastic-plastic deformation process is considered. Mathematical model of this process was built. According to this model all stable static states form the lattice, which is called the delta-lattice.
The strongly correlated material FeSi exhibits several unusual thermal, magnetic, and structural properties under varying pressure-temperature (P-T) conditions. It is a potential thermoelectric alloy and a materials of several geological…
Si$_{y}$Ge$_{1-x-y}$(C,Sn,Pb)$_{x}$ alloys have attracted significant attention as a route to achieve a direct-gap group-IV semiconductor. Using density functional theory (DFT) - employing local density approximation and hybrid…
We present results of combined density functional theory plus dynamical mean-field theory (DFT+DMFT) calculations, which show that the Mott insulator LaTiO3 undergoes an insulator-to-metal transition under compressive epitaxial strain of…
The combination of density functional theory and single-site dynamical mean-field theory, using both Hartree and full continuous-time quantum Monte Carlo impurity solvers, is used to study the metal-insulator phase diagram of perovskite…
SrAl2Si2 crystallizes into either a semimetallic, CaAl2Si2-type, \alpha phase or a superconducting, BaZn2P2-type, \beta phase. We explore possible \alpha --Pc;Tc--> \beta transformations by employing pressure- and temperature-dependent…
Among the family of TMDs, ReS2 takes a special position, which crystalizes in a unique distorted low-symmetry structure at ambient conditions. The interlayer interaction in ReS2 is rather weak, thus its bulk properties are similar to that…
Materials with correlated electrons often respond very strongly to external or internal influences, leading to instabilities and states of matter with broken symmetry. This behavior can be studied theoretically either by evaluating the…
We present a first--principles density functional theory (DFT) study of transition metal (TM = Ti, Cr, Mn, Fe, Co, Ni) functionalized two--dimensional polyaramid (2DPA) to explore their structural, electronic, and magnetic properties.…
The tin-selenide and tin-sulfide classes of materials undergo multiple structural transitions under high pressure leading to periodic lattice distortions, superconductivity, and topologically non-trivial phases, yet a number of…
We report real-time average stress measurements on composite silicon electrodes made with two different binders [Carboxymethyl cellulose (CMC), and polyvinylidene fluoride (PVDF)] during electrochemical lithiation and delithiation. During…
We use an accurate implementation of density functional theory (DFT) to calculate the zero-temperature generalized phase diagram of the 4$d$ series of transition metals from Y to Pd as a function of pressure $P$ and atomic number $Z$. The…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
VO2 is renowned for its electric transition from an insulating monoclinic (M1) phase characterized by V-V dimerized structures, to a metallic rutile (R) phase above 340 Kelvin. This transition is accompanied by a magnetic change: the M1…
The measurement of the lattice-parameter of silicon by x-ray interferometry assumes the use of strain-free crystals. This might not be the case because surface relaxation, reconstruction, and oxidation cause strains without the application…