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

The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…

We study the equation of state (EoS) of a neutron star (NS) accounting for new advances. In the low energy density, $n\leq 0.1 n_s$, with $n_s$ the saturation density, we use a new pure neutron matter EoS that is regulator independent and…

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…

SrHfO3 is a potential dielectric material for metal-oxide-semiconductor (MOS) devices. SrHfO3/GaAs interface has attracted attention due to its unique properties. In this paper, the interface properties of (001) SrHfO3/GaAs are investigated…

The structural, dielectric and dynamical properties of the low temperature antiferromagnetic orthorhombic phase of CaMnO$_3$ have been computed from first principles using a density functional theory approach within the local spin density…

We calculate superconducting transition temperatures ($T_{\rm c}$) in sulfur hydrides H$_{2}$S and H$_{3}$S from first principles using the density functional theory for superconductors. At pressures of $\lesssim$150 GPa, the high values of…

SnO2 nanoparticles with different percentage of Al (5%, 15%, and25%) were synthesized by sol-gel method. The structure and nature of nanoparticles are determined by of X-ray diffraction analysis. Also morphology of the samples is evaluated…

Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…

In this work, the elastic and thermodynamic properties of Pt$_{3}$Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at…

GeSn on Si has attracted much research interest due to its tunable direct bandgap for mid-infrared applications. Recently, short-range order (SRO) in GeSn alloys has been theoretically predicted, which profoundly impacts the band structure.…

Shock compression of silicon (Si) under extremely high pressures (>100 Mbar) was investigated by using two first-principles methods of orbital-free molecular dynamics (OFMD) and path integral Monte Carlo (PIMC). While pressures from the two…

In this Chapter we review our latest results on magnetic (AC susceptibility) and transport (resistivity) properties of Pr1.85Ce0.15CuO4 (PCCO) and Sm1.85Ce0.15CuO4 (SCCO) thin films grown by pulsed laser deposition technique. Three main…

Motivated by interest in the elastic properties of high strength amorphous metals, we examine the elastic properties of select crystalline phases. Using first principles methods, we calculate elastic moduli in various chemical systems…

First principles study of structural, elastic, and electronic properties of the cubic perovskitetype BaHfO$_3$ has been performed using the plane wave ultrasoft pseudo-potential method based on density functional theory with revised…

We use first-principles electronic-structure theory to determine the intra- and inter-valley electron-alloy scattering parameters in n-type GeSn alloys. These parameters are used to determine the alloy scattering contributions to the n-type…

We develop equation of state (EoS) of proto-neutron stars (PNSs) at various stages of evolution by varying entropy per baryon $S$, using the Korea-IBS-Daegu-SKKU density functional model. With finite values for both temperature and density,…

The uniaxial stress dependence of the band structure and the exciton-polariton transitions in wurtzite ZnO is thoroughly studied using modern first-principles calculations based on the HSE+G0W0 approach, k p modeling using the deformation…

Nano particles of pure ZnO, pure SnO$_2$, and nanocomposites of ZnO/SnO$_2$ were synthesized using microwave hydrothermal technique starting from aqueous solutions. Nanocomposites with different molar ratios of ZnO and SnO$_2$ were…

We present a detailed study of the dielectric response of ZnO using a combination of low-loss momentum-resolved electron energy-loss spectroscopy (EELS) and first-principles calculations at several levels of theory, from the independent…

The anisotropy of pressure arises due to the various complex phenomena that happen inside the neutron star (NS). In this study, we calculate the degree of anisotropy inside the NS using the scalar pressure anisotropy model. Macroscopic…