Related papers: First-principles study of configurational disorder…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
We have carried out an investigation of the structural, magnetic, transport and superconducting properties of Fe$_{1+z}$Te$_{1-x-y}$Se$_x$S$_y$ ceramic compounds, for $z=0$ and some specific Se (0$\leq$ x $\leq$ 0.5) and S (0 $\leq$ y…
Traditionally, strong quantum anharmonic effects have been considered a characteristic of hydrogen-rich compounds. Here we propose that these effects also play a decisive role in boron-carbon clathrates. The stability and superconducting…
We study the evolution of temperature-dependent resistivity with controlled point-like disorder induced by 2.5 MeV electron irradiation in stoichiometric compositions of the "3-4-13" stannides,…
Density Functional Theory calculations using the quasi-harmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases…
Temperature-dependent synchrotron powder diffraction on Cs0.83(Fe0.86Se)2 revealed first order I4/m to I4/mmm structural transformation around 216{\deg}C associated with the disorder of the Fe vacancies. Irreversibility observed during the…
C$_3$N$_4$ is a recently discovered phase of carbon nitrides with the tetragonal crystal structure [D.Laniel $\textit{et al.}$, Adv. Mater. 2023, 2308030] that is stable at ambient conditions. C$_3$N$_4$ is a semiconductor exhibiting…
Frustrated quasidoublets without time-reversal symmetry can host highly unconventional magnetic structures with continuously distributed order parameters even in a single-phase crystal. Here, we report the comprehensive thermodynamic and…
This work represents the first chapter of a project on the foundations of first-principle calculations of the electron transport in crystals at finite temperatures. We are interested in the range of temperatures, where most electronic…
We employ polarization-resolved electronic Raman spectroscopy and density functional theory to study the primary and secondary order parameters, as well as their interplay, in the charge density wave (CDW) state of the kagome metal AV3Sb5.…
This work is an ab initio study of the 2p3 4So_3/2, and 2Do_{3/2,5/2} states of C- and 2p2 3P_{0,1,2}, 1D_2, and 1S_0 states of neutral carbon. We use the multi-configuration Hartree-Fock approach, focusing on the accuracy of the wave…
We report on a systematic study of the magnetic properties on single crystals of the solid solution Cs$_2$CuCl$_{4-x}$Br$_x$ (0 $\leq$ x $\leq$ 4), which include the two known end-member compounds Cs$_2$CuCl$_4$ and Cs$_2$CuBr$_4$,…
Heisenberg-type spin-chain materials have been extensively studied over the years, yet not much is known about their behavior in the presence of disorder. Starting from BaCu$_2$Si$_2$O$_7$, a typical spin-1/2 chain system, we investigate a…
Dynamical studies suggest that most of the circumbinary discs (CBDs) should be coplanar. However, under certain initial conditions, the CBD can evolve toward polar orientation. Here we extend the parametric study of polar configurations…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…
A detailed account of the local atomic structure and disorder at 5~K across the phase diagram of the high temperature superconductor K$_x$Fe$_{2-y}$Se$_{2-z}$S$_z$ $(0 \leq z \leq 2)$ is obtained from neutron total scattering and associated…
High-performing thermoelectric materials such as Zn$_4$Sb$_3$ and clathrates have atomic disorder as the root to their favorable properties. This makes it extremely difficult to understand and model their properties at a quantitative level,…
We studied firstly the ground state properties of C-isotopes using a deformed Hartree-Fock (HF)+ BCS model with Skyrme interactions. Shallow deformation minima are found in several neutron$-$rich C-isotopes. It is shown also that the…
The characteristics of intrinsic defects are important for the understanding of self-diffusion processes, mechanical strength, brittleness, and plasticity of tungsten carbide, which present in the divertor of fusion reactors. Here, we use…
We study the effects of quenched disorder on electrons in a 3D nodal-line semimetal. Disorder leads to significant renormalisations of the quasiparticle properties due to ultraviolet processes, i.e., processes of scattering in a large band…