相关论文: Pressure-Induced Mechanical Instabilities in Cubic…
We perform comprehensive density-functional theory calculations on strained two-dimensional phosphorus (P), arsenic (As) and antimony (Sb) in the monolayer, bilayer, and bulk $\alpha$-phase, from which we compute the key mechanical and…
Experimental phonon imaging in diamond anvils cell is demonstrated to be an adequate tool to extract the complete set of elastic constants of single-crystalline silicon up to the ZB$\rightarrow \beta-$Sn transition (10 GPa). Contrary to…
Silicon exhibits several metastable allotropes which recently attracted attention in the quest for materials with superior (e.g. optical) properties, compatible with Si technology. In this work we shed light on the atomic-scale mechanisms…
The structural, electronic, optical and vibrational properties of LiN$_3$ under high pressure have been studied using plane wave pseudopotentials within the generalized gradient approximation for the exchange and correlation functional. The…
The Seebeck coefficient is examined for two-dimensional Dirac electrons in the three-quarter filled organic conductor alpha-(BEDT-TTF)_2I_3 under hydrostatic pressure, where the Seebeck coefficient is proportional to the ratio of the…
We present an accurate study of the static-nucleus electronic energy band gap of solid molecular hydrogen at high pressure. The excitonic and quasiparticle gaps of the $C2/c$, $Pc$, $Pbcn$, and $P6_3/m$ structures at pressures of 250, 300,…
We measure the effect of uniaxial pressure on the superconducting transition temperature Tc in CeIrIn5. We find a linear change in Tc with both a-axis and c-axis pressure, with slopes of 56 mK/kbar and -66 mK/kbar, respectively. By…
A simple model based on atom-atom potential has been used to calculate various bulk, structural and thermodynamic properties of pure C_{60} solid by including implicit anharmonicity. The pressure and temperature dependent properties such as…
We use the modified Becke-Johnson exchange potential (mBJ) with the spin-orbit coupling effect (SOC) to study effects of biaxial strain and local constant potential on electronic structure of monolayer SnSe. Our results show the fundamental…
The macroscopic dielectric function in the random-phase-approximation without local field effect has been implemented using the local density approximation with an all electron, full-potential linear muffin-tin orbital basis-set. This…
Silicon nanocrystals (SiNCs) have been under active investigation in the last decades and have been considered as a promising candidate for many optoelectronic applications including highly-efficient solar cells. Some of the fundamental…
With the reported synthesis of a fully planar 2D silicon carbide (SiC) allotrope, the possibilities of its technological applications are enormous. Recently, several authors have computationally studied the structures and electronic…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
We report a comprehensive single-crystal neutron diffraction investigation of the Kitaev quantum magnet $\alpha$-RuCl$_{3}$ under hydrostatic pressure. Utilizing a He-gas pressure cell, we successfully applied an ideal hydrostatic pressure…
Using density functional theory (DFT), the structural, mechanical, electronic, thermal, and optical properties of Hf2AB (A = Pb, Bi) borides were studied, considering the pressure effect up to 50 GPa. The lattice constants were found to be…
We report new measurements of the electrical conductivity sigma of the canonical three-dimensional metal-insulator system Si:P under uniaxial stress S. The zero-temperature extrapolation of sigma(S,T -> 0) ~\S - S_c\^mu shows an…
The graphene-like two-dimensional (2D) silicon carbide or siligraphene has attracted remarkable attentions, owing to its fascinating physical properties. Nevertheless, the first high-quality siligraphene, i.e., monolayer Si9C15 was…
The origin of uniaxial and hydrostatic pressure effects on $T_c$ in the single-layered cuprate superconductors is theoretically explored. A two-orbital model, derived from first principles and analyzed with the fluctuation exchange…
The article presents the results of measurement and analysis of the field dependences of the static magnetic susceptibility of thin epitaxial silicon carbide films grown on the (110) surface of single-crystal silicon by the method of the…
The mechanical properties of a solid, which relate its deformation to external applied forces, are key factors in enabling or disabling the use of an otherwise optimal material in any application, strongly influencing also its service…