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

By employing a mixed SnO$_2$+Sn source, we demonstrate suboxide molecular beam epitaxy growth of phase-pure single crystalline metastable SnO(001) thin films at a growth rate of ~1.0nm/min without the need for additional oxygen. These films…

We have investigated the electronic structure and the Fermi surface of SnO using density functional theory (DFT) calculations within recently proposed exchange-correlation potential (PBE+mBJ) at ambient conditions and high pressures up to…

Using ab initio evolutionary structure prediction method in conjunction with density functional theory, we performed a systematic investigation on the structural transition of elemental scandium under pressure up to 250 GPa. Our prediction…

The elastic moduli, elastic anisotropy coefficients, sound velocities and Poisson's ratio of hcp solid helium have been calculated using density functional theory in generalized gradient approximation (up to $30$ TPa), and pair+triple…

A tight-binding model is fit to first-principles calculations for copper that include structures distorted according to elastic constants and high-symmetry phonon modes. With the resulting model the first-principles-based phonon dispersion…

Hexagonal [0001] nonpassivated ZnO nanowires are studied with density functional calculations. The band gap and Young's modulus in nanowires which are larger than those in bulk ZnO increase along with the decrease of the radius of…

We perform all-electron path integral Monte Carlo (PIMC) and density functional theory molecular dynamics (DFT-MD) calculations to explore warm dense matter states of oxygen. Our simulations cover a wide density-temperature range of…

Recently, the two dimensional (2D) materials have become a potential candidates for various technological applications in spintronics and optoelectronics. In the present study, the structural, electronic, and phase stability of 2D layered…

Spectral/hp element methods and an arbitrary Lagrangian-Eulerian (ALE) moving-boundary technique are used to investigate planar Newtonian extrudate swell. Newtonian extrudate swell arises when viscous liquids exit long die slits. The…

Small-angle neutron scattering (SANS) is a powerful technique for probing the nanoscale structure of materials. However, the fundamental limitations of neutron flux pose significant challenges for rapid, high-fidelity data acquisition…

We use first principles density functional theory to investigate the softening of polar phonon modes in rutile TiO$_2$ under tensile (110)-oriented strain. We show that the system becomes unstable against a ferroelectric distortion with…

First principles electronic structure calculations, based upon density functional theory within the generalized gradient approximation and ultra-soft Vanderbilt pseudopotentials, have been used to simulate a liquid alloy of iron and sulfur…

We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…

We report the results of first-principles density functional theory calculations of the Young's modulus and other mechanical properties of hydrogen-passivated Si <001> nanowires. The nanowires are taken to have predominantly {100} surfaces,…

Powder of magnesium diboride was hot isostatically pressed using three qualitatively different cycles: cooling under pressure (DMCUP), "standard" cycle with pressure and temperature reduced simultaneously and isothermal presure release.…

Ternary semiconductor CuYS2 is studied by using the first-principles methods in the density functional theory (DFT) framework. The structural, electronic, optical and elastic properties were calculated at the ambient and elevated…

The ongoing search for new piezoelectric materials offering adequate balance between piezoelectric response and other application-relevant properties has lead to the investigation of various alloy systems. In this work we study the alloy of…

Slowly sheared particulate media like sand and suspensions flow heterogeneously as they yield via narrow shear bands where most of the strain is accumulated. Understanding shear band localization from microscopics is still a major…

Normal stresses in sheared suspensions of non-Brownian particles are obtained from numerical simulations in the viscous regime. The stresses are determined in homogeneous shear of non-buoyant particles and by analyzing shear-induced…

We present first-principles electronic structure calculations of Mn doped III-V semiconductors based on the local spin-density approximation (LSDA) as well as the self-interaction corrected local spin density method (SIC-LSD). We find that…