相关论文: First-principles study on the intermediate compoun…

Possible variations in the dynamical behaviour of LiYF$_{4}$ due to its structural changes following several pressure-induced phase transitions are examined by making use of the complementary techniques of quasi-harmonic lattice dynamics…

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…

Given the unique optical properties of LiF, it is often used as an observation window in high-temperature and pressure experiments; and, hence, estimates of its transmission properties are necessary to interpret observations. Since direct…

The extreme pressures required to stabilize the recently discovered superhydrides represent a major obstacle to their practical application. In this paper, we propose a novel route to attain high-temperature superconductivity in hydrides at…

Due to the compound forming tendency, some of the liquid metal alloys show anomalous behavior in their physical and chemical properties. Near the compound forming concentration, their electrical resistivity is beyond the metallic values and…

Density-functional-theory (DFT) calculations have been performed on the Li-Si and Li-Ge systems. Lithiated Si and Ge, including their metastable phases, play an important technological r\^ole as Li-ion battery (LIB) anodes. The calculations…

The growing trend towards engineering interfacial complexion (or phase) transitions has been seen in the grain boundary and solid surface systems.Meanwhile, little attention has been paid to the chemically heterogeneous solid/liquid…

Evolutionary structure searches predict three new phases of iodine polyhydrides stable under pressure. Insulating P1-H5I, consisting of zigzag chains of HI (delta+)and H2(delta-) molecules, is stable between 30-90 GPa. Cmcm-H2I and…

Recently for the first time a stable compound of He and Na (Na2He) is predicted at high pressure. We explore the pressure dependent elastic, mechanical and thermodynamic properties of this newly discovered Na2He by using ab initio…

By performing three-dimensional radiation hydrodynamics simulations, we study Bondi-Hoyle-Lyttleton accretion onto intermediate-mass black holes (BHs) wandering in the dusty gas. Here, we take into account the anisotropic radiation feedback…

We present the first detection of the l-C3H+ hydrocarbon in the interstellar medium. The Horsehead WHISPER project, a millimeter unbiased line survey at two positions, namely the photo-dissociation region (PDR) and the nearby shielded core,…

The representative cuprate, La$_{2-x}$M$_x$CuO$_4$, with M = Sr and $x = 1/8$ is studied via first-principles calculations in the high-temperature tetragonal (HTT), low-temperature orthorhombic (LTO), and low-temperature less-orthorhombic…

In the layered transition metal oxide LiNbO$_2$ the Nb$^{3+}$ ($4d^2$) ion is trigonal-prismatically coordinated with O ions, with the resulting crystal field leading to a single band system for low energy properties. A tight-binding…

We have investigated the pressure-induced phase transition and superconducting properties of niobium disulfide (NbS$_2$) based on the density functional theory. The structures of NbS$_2$ at pressures from 0 to 200 GPa were predicted using…

Superconductivity, at 2-3 K, was observed in a novel phase of the ternary Li-Rh-B system. The structural phase exhibits a large noncentrosymmetric cubic unit cell with the a-parameter being within 1.208 \leq a \leq 1.215 nm. This phase is…

Two-dimensional (2D) superconductors have attracted great attention in recent years due to the possibility of new phenomena in lower dimensions. With many bulk transition metal carbides being well-known conventional superconductors, here we…

A lipid coated bubble (LCB) oscillator is a very interesting non-smooth oscillator with many important applications ranging from industry and chemistry to medicine. However, due to the complex behavior of the coating intermixed with the…

In this work, we report for the first time, detailed calculations of elastic and thermodynamic properties of organic poly(3,4-ethylenedioxythiophene), PEDOT, in an undiluted state, using PBE and PBEsol-PAW pseudopotentials within the…

Based on evolutionary crystal structure searches in combination with ab initio calculations, we predict an unusual structural phase of the superconducting LaH$_{10}$ that is stable from about 250 GPa to 425 GPa pressure. This new phase…

Samarium hydrides, belonging to the broad class of lanthanide polyhydrides, have yet to be experimentally tested at high pressure. In this study, we use random structure searches to explore multiple possible stoichiometries and propose…