相关论文: First-principles study of vibrational and dielectr…

We present a first-principles study of the relationship between stress, temperature and electronic properties in piezoelectric ZnO. Our method is a plane wave pseudopotential implementation of density functional theory and density…

Using two pairs of lattice equations deduced from a microscopic dipole lattice model taking into account electronic polarization (EP) of ions and local field effects (LFEs) self-consistently, in-plane and out-of-plane optical vibrations in…

First-principles calculations were performed to investigate the ferroelectric properties of barium titanate and bismuth ferrite, as well as phonon dispersion of BaTiO3, using density functional theory and density functional perturbation…

The structural parameters with stability upon Si incorporation and elastic, electronic, thermodynamic and optical properties of Ti3Al1-xSixC2 (0 \leq x \leq 1) are investigated systematically by the plane wave psedudopotential method based…

Relaxor behavior and lattice dynamics have been studied for a single crystal of K$_{1-x}$Li$_x$TaO$_3$ $(x=0.05)$, where a small amount of a Ca impurity ($\sim 15$~ppm) was incorporated. The dielectric measurements revealed Debye-like…

The vibrational spectra of CdSe/CdS superlattices (SLs) with different layer thicknesses are calculated from first principles within the density functional theory. It is shown that, along with folded acoustic and confined optical modes, a…

We present a constrained density functional perturbation theory scheme for the calculation of structural and harmonic vibrational properties of insulators in the presence of an excited and thermalized electron-hole plasma. The method is…

Understanding the fundamental processes of light-matter interaction is important for detection of explosives and other energetic materials, which are active in the infrared and terahertz (THz) region. We report a comprehensive study on…

The phonon spectrum of cubic cadmium metastannate and the crystal structures of its distorted phases were calculated from first principles within the density functional theory. It is shown that the phonon spectrum and the energy spectrum of…

The dielectric tensor of $\beta$-Ga$_2$O$_3$ was determined by generalized spectroscopic ellipsometry in a wide spectral range from $0.5\,\mathrm{eV}$ to $8.5\,\mathrm{eV}$ as well as by calculation including quasiparticle bands and…

The effect of epitaxial strain on the phonon spectra, crystal structure, spontaneous polarization, dielectric, piezoelectric, and elastic properties of (001)-oriented ferroelectric (BaTiO$_3$)$_m$/(SrTiO$_3$)$_n$ superlattices ($m = n =…

A theoretical study of the newly identified Ti5Al2C3 belonging to the MAX phases has been performed by using the first-principles pseudopotential plane-wave method within the generalized gradient approximation (GGA). The energy band…

tructural transformation, pressure dependent elasticity behaviors, phonon, and thermodynamic properties of the equiatomic TiZr alloy are investigated by using first-principles density-functional theory. Our calculated lattice parameters and…

Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…

Structural properties, impedance, dielectric and electric modulus spectra have been used to investigate the sintering temperature (Ts) effect on the single phase cubic spinel Ni0.6Zn0.4Fe2O4 (NZFO) ceramics synthesized by standard ceramic…

The glasses in the system (100-x)TeO2-xCaCu3Ti4O12, (x=0.25 to 3 mol %) were fabricated. The color varied from olive green to brown as the CaCu3Ti4O12 (CCTO) content increased in TeO2 matrix. The X-ray powder diffraction and differential…

Using density functional theory (DFT) and density functional perturbation theory (DFPT), we investigate the stability and response functions of CsH$_2$PO$_4$, a ferroelectric material at low temperature. This material cannot be described…

We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…

We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…

An effective Hamiltonian for the ferroelectric transition in $PbTiO_3$ is constructed from first-principles density-functional-theory total-energy and linear-response calculations through the use of a localized, symmetrized basis set of…