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

A swift chemical route to synthesize Co-doped SnO$_2$ nanopowders is described. Pure and highly stable Sn$_{1-x}$Co$_x$O$_{2-\delta}$ (0 $\le$ x $\le$ 0.15) crystalline nanoparticles were synthesized, with mean grain sizes < 5 nm and the…

We present first principles calculations of the electrostatic properties of Ba$_2$NaOsO$_6$ (BNOO), a 5$d^1$ Mott insulator with strong spin orbit coupling (SOC) in its low temperature quantum phases. In light of recent NMR experiments…

We have investigated the H2 pressure-dependent (from vacuum to 20 bar) current-voltage characteristics of ZnO thin films prepared by spin coating method. The gas pressure effect on conductance (G) was subtracted using He gas. The G…

NaSn2P2 is a recently discovered superconducting system belonging to a particular class of materials with van der Waals structure. There is enormous interest in such compounds because of their intriguing electrical, optical, chemical,…

The rational design of two-dimensional piezoelectric materials has recently garnered great interest due to their increasing use in technological applications, including sensor technology, actuating devices, energy harvesting, and medical…

Transparent conducting or semiconducting oxides are important materials for (transparent) optoelectronics and power electronics applications. While most of these oxides can be doped n-type only with room-temperature electron mobilities on…

Silicene, a two-dimensional (2D) allotrope of silicon, has attracted significant interest for its electronic and mechanical properties, alongside its compatibility with various substrates. In this study, we investigate the structural and…

Perovskite materials, known for their structural versatility and multifunctional properties, continue to draw interest for advanced electronic and optoelectronic applications. In this study, we investigate the elastic and strain--engineered…

A method is presented to calculate from first principles the higher-order elastic constants of a solid material. The method relies on finite strain deformations, a density functional theory approach to calculate the Cauchy stress tensor,…

Two dimensional allotropes of group IV substrates including silicene, germanene and stanene have recently attracted considerable attention in nanodevice fabrication industry. These materials involving the buckled structure have been…

The optical, elastic anisotropic and thermodynamic properties of TiN in the NaCl (B1) structure are analyzed in detail in the temperature range from 0 to 2000 K and the pressure range from 0 to 20 GPa. From the calculated dielectric…

\emph{Ab-initio} calculations were performed on the scheelite type MGeO$_4$ (M = Hf, and Zr) compounds which find wide range of applications such as in x-ray imaging. We have studied the high pressure structural stability, elastic…

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…

Elastic and structural properties of $\beta$-Ga$_2$O$_3$ and $\alpha$-Ga$_2$O$_3$ are investigated from first principles. The full elastic tensors and elastic moduli of both phases at $0$ K are computed in the framework of semi-local…

First principles linear combinations of Gaussian type orbitals-fitting function (LCGTO-FF) electronic structure calculations are used to study thickness dependencies in the surface energies and work functions of ultra-thin (111) films of…

We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…

Different equations of state (EOS) have been used to study pressure as a function of volume compressions at a given temperature. The critical test of EOS' for solids under low compressions (<10GPa) by evaluating the pressure-volume…

The In-Sn binary alloy system exhibits several unusual features that challenge crystallographic and thermodynamic expectations. We combine first principles total energy calculation with simple thermodynamic modeling to address two key…

We present a method to analyze the results of first-principles based calculations of electronic currents including inelastic electron-phonon effects. This method allows us to determine the electronic and vibrational symmeties in play, and…

Structural and elastic properties of Ba$_{2}$P$_{7}$X (X=Cl, Br, I) (Barium Phosphide Halides) Zintl compounds have been investigated using the pseudo-potential plane-wave (PP-PW) method based on the density functional theory (DFT) within…