相关论文: First Principles Study of SnO Under High Pressure

The structures, optical and electrical transport properties of SnO$_2$ films, fabricated by rf sputtering method at different oxygen partial pressures, were systematically investigated. It has been found that preferred growth orientation of…

We utilized a simple, robust, first principle method, based on basis set optimization with the BZW-EF method, to study the electronic and related properties of transition metal mono-nitrides: ScN and YN. We solved the KS system of equations…

We study the electroacoustic properties of aluminum scandium nitride crystals Al$_{1-x}$Sc$_x$N with the metastable wurtzite structure by means of first-principles calculations based on density functional theory. We extract the material…

GeSn has emerged as a promising material for spintronics due to its long spin-lifetime, compatibility with silicon technology, high mobility and tunable electronic properties. Of particular interest is the transition from an indirect to a…

We present a first-principles-based (second-principles) scheme that permits large-scale materials simulations including both atomic and electronic degrees of freedom on the same footing. The method is based on a predictive…

Vertical $pn$ heterojunction diodes were prepared by plasma-assisted molecular beam epitaxy of unintentionally-doped $p$-type SnO layers with hole concentrations ranging from $p=10^{18}$ to $10^{19}$cm$^{-3}$ on unintentionally-doped…

SnTaS2 is a recently discovered layered semimetal exhibiting type-II low transition temperature superconductivity. Except some superconductivity related parameters, most of the physical properties, namely, elastic, mechanical, bonding,…

Using first principles simulations we have investigated the structural and bonding properties of dense fluid oxygen up to 180 GPa. We have found that band gap closure occurs in the molecular liquid, with a "slow" transition from a…

We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…

This paper reports the application of zinc oxide (ZnO) in the pressure sensors that can be integrated with a microelectromechanical system (MEMS). ZnO is one of the materials that has received a great deal of attention due to its unique…

CdIn2S4 thiospinel was studied by means of the first principles calculations in both generalized gradient and local density approximations (GGA and LDA). The structural, electronic, optical and elastic properties were calculated in the…

For the purpose of elucidating the gas sensing mechanism of SnO$_2$ for NO and NO$_2$ gases, we calculate the phase diagram of SnO$_2$(110) surface in contact with an O$_2$ and NO gas environment by means of {\it ab initio} thermodynamic…

The new structures, Cmc2$_1$-Si$_2$P$_2$X (X=S, Se, Te, and Po), are predicted, and their mechanical, electronic and optical properties are investigated with the density functional theory, by first principles calculations. The elastic…

In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…

To contemplate an alternative approach for the minimization of diffusion at high temperature depositions, present findings impart viability of room-temperature deposited reactively sputtered ScN thin film samples. The adopted room…

Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…

We report a comprehensive study on the elastic properties of a hexanary high-entropy alloy superconductor (ScZrNbTa)$_{0.685}$[RhPd]$_{0.315}$ at room and cryogenic temperatures, by Resonant Ultrasound Spectroscopy experiments. The derived…

Beta-PtO2 is a useful transition metal dioxide, but its fundamental thermodynamic and elastic properties remain unexplored. Using first-principles calculations, we systematically studied the structure, phonon, thermodynamic and elastic…

The non-equilibrium boron nitride (BN) phase of zinc oxide (ZnO) has been reported for thin films and nanostructures, however, its properties are not well understood due to a persistent controversy that prevents reconciling experimental and…

Both the semi-classical and quantum transport properties of F-doped SnO$_2$ thick films ($\sim$1\,$\mu$m) were investigated experimentally. It is found that the resistivity caused by the thermal phonons obeys Bloch-Gr\"{u}neisen law from…