相关论文: Recently synthesized (Ti1-xMox)2AlC (0 < x < 0.20)…
We present a comprehensive first-principles investigation of a novel carbon allotrope characterized by quasi-tetragonal atomic motifs and quasi-two-dimensional structural behavior. Structural analysis reveals an open framework composed of…
In van der Waals materials, coupling between adjacent layers is weak, and consequently interlayer interactions are weakly screened. This opens the possibility to profoundly modify the electronic structure, e.g., by applying electric fields…
We have carried out a detailed study of the chemical bonding for two room-temperature stable platinum silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. An analysis of the valence electronic charge density reveals surprising…
Composition, atomic structure, and electronic properties of TM$_x$Mg$_y$O$_z$ clusters (TM = Cr, Ni, Fe, Co, $x+y \leq 3$) at realistic temperature $T$ and partial oxygen pressure $p_{\textrm{O}_2}$ conditions are explored using the {\em ab…
We have investigated the structural, elastic, electronic, thermophysical, superconducting, and optical properties of ScYH6 under uniform hydrostatic pressures up to 25 GPa, using the density functional theory (DFT) formalism. Most of…
We report temperature dependencies of material properties such as dielectric anisotropy, birefringence, splay (K11), twist (K22), and bend (K33) elastic constants of the uniaxial nematic (N) phase formed by flexible dimers of DTC5C9 and…
Electronic structure across the metal-insulator (MI) transition of electron-doped V1-xWxO2 epitaxial films (x = 0-0.06) grown on alfa-Al2O3 substrates was studied by means of thermopower (S) measurements. Significant increase of |S|-values…
Electronic and thermoelectric properties of a two-dimensional MoS2 monolayer containing atomic defects are investigated using density functional theory. All the atomic defects have been found to exhibit endothermic nature. Electronic…
Tetragonal Ta2Se is a layered, Ta-rich chalcogenide that departs from conventional MX2 transition-metal dichalcogenides by hosting dense Ta-Ta networks capped by Se square-net layers. Here, we present a unified first-principles…
Superconducting poly- and single-crystalline samples of Sm1-xThxFeAsO with partial substitution of Sm3+ by Th4+ were synthesized and grown under high pressure and their structural, magnetic and transport properties are studied. The…
Monolithic realization of metallic 1T and semiconducting 2H polymorphic phases makes MoS2 a potential candidate for future microelectronic circuits. Though co-existence of these phases has been reported, a method for engineering a stable 1T…
We study the metal-insulator transition in two sets of amorphous Si_{1-x}Ni_x films. The sets were prepared by different, electron-beam-evaporation-based technologies: evaporation of the alloy, and gradient deposition from separate Ni and…
We report first principles calculations of the structural, electronic, elastic and vibrational properties of the semiconducting orthorhombic ZnSb compound. We study also the intrinsic point defects in order to eventually improve the…
We have measured the electrodynamic response in the metallic state of three highly anisotropic conductors, (TMTSF)_2 X, where X=PF_6, AsF_6, or ClO_4, and TMTSF is the organic molecule tetramethyltetraselenofulvalene. In all three cases we…
Twisted bilayer (t-BL) transition metal dichalcogenides (TMDCs) attracted considerable attention in recent years due to their distinctive electronic properties, which arise due to the moire superlattices that lead to the emergence of flat…
Origin and composition dependence of the anisotropic thermomechanical properties are elucidated for Ba1-xSrxZn2Si2O7 (BZS) solid solutions. The high-temperature phase of BZS shows negative thermal expansion (NTE) along one crystallographic…
Thermoelectric materials, enabling the directing conversion between heat and electricity, are one of the promising candidates for overcoming environmental pollution and the upcoming energy shortage caused by the over-consumption of fossil…
While Landau's Fermi liquid theory provides the standard description for two- and three-dimensional (2D/3D) conductors, the physics of interacting one-dimensional (1D) conductors is governed by the distinct Luttinger liquid (LL) theory. Can…
First principles density functional theory based calculations have been performed to investigate the strain and temperature induced tunability of the thermoelectric properties of monolayer (ML) MoS$_2$. Modifications in the electronic and…
Tailoring charge transport in solids on demand is the overarching goal of condensed-matter research as it is crucial for electronic applications. Yet, often the proper tuning knob is missing and extrinsic factors such as impurities and…