Ruike Yang

First-principles study of the properties of Pmn21-B1–xAlxN

Abstract The structural, mechanical, elastic anisotropic, thermodynamic and optoelectronic properties of Pmn21-B1–xAlxN are investigated using density functional theory (DFT) calculations. For BN and AlN, the lattice parameters, elastic constants and elastic modulus are found to be in agreement with others’ theoretical data. The absence of any imaginary phonon frequencies in the entire Brillouin zone confirms that Pmn21-B1–xAlxN alloys are dynamically stable. The vibration modes transfer from high frequency to low frequency with the increase of the component Al. All of Pmn21-B1–xAlxN (x = 0, 0.25, 0.50, 0.75, 1) behave in a brittle manner. Ternary BAlN alloys are more anisotropic than BN and AlN. The Debye temperature decreases with the increase of the component Al. At temperatures below 2000 K, the heat capacity of Pmn21-B1–xAlxN increases with the increase of the component Al. For B0.5Al0.5N, below the Fermi level, B p contributes more than Al p, whereas above the Fermi level, Al p contributes more than B p. With the increase of composition Al, B–N interactions become weaker and Al–N interactions become stronger, and the dielectric function, absorption and Raman intensity drift from high-frequency to low-frequency.

First-principles study on the structural, elastic and electronic properties of Ti4N3 and Ti6N5 under high pressure

The structural, elastic and electronic properties of Ti4N3 and Ti6N5 have been systematically studied by first-principles calculations based on density functional theory (DFT) with generalized gradient approximation (GGA) and local density approximation (LDA). Basic physical properties for Ti4N3 and Ti6N5, such as the lattice constants, the bulk modulus, shear modulus, and elastic constants are calculated. The results show that Ti4N3 and Ti6N5 are mechanically stable under ambient pressure. The phonon dispersion spectra are researched throughout the Brillouin zone via the linear response approach as implemented in the CASTEP code, which indicate the optimized structures are stable dynamically. The Young’s modulus E and Poisson’s ratios ν are also determined within the framework of the Voigt–Reuss–Hill approximation. The analyses show that Ti4N3 is more ductile than Ti6N5 at the same pressure and ductility increases as the pressure increases. Moreover, the anisotropies of the Ti4N3 and Ti6N5 are discussed ...

Properties of Cmc21-X2As2O (X = Si, Ge, and Sn) by First-Principles Calculations

Abstract For the compounds Cmc21-X2As2O (X = Si, Ge, and Sn), the stabilities are verified by the elastic constants and the phonon dispersion spectra. The structural, mechanical, electronic, and optical properties are investigated by using density functional theory (DFT) calculations. For Cmc21-X2As2O, the mechanical strengths in the [100], [010], and [001] directions are studied. Young’s modulus for Cmc21-Ge2As2O is more anisotropic than that of Cmc21-Si2As2O and Cmc21-Sn2As2O. The band structures of Cmc21-Si2As2O and Cmc21-Sn2As2O show that they are indirect-bandgap semiconductors with bandgaps of 2.744 and 2.201 eV, by using the HSE06 hybrid functional. Cmc21-Ge2As2O is a direct narrow-bandgap semiconductor with a bandgap of 2.131 eV. The static dielectric constants of Cmc21-Si2As2O and Cmc21-Sn2As2O in the [001] direction are higher than those in the [100] and [010] directions. The static dielectric constant of Cmc21-Ge2As2O in the [001] direction is lower than those in the [100] and [010] directions.

Mechanical, Electronic and Optical Properties of Two Phases of NbB4: First-Principles Calculations

Abstract As transition metal borides have been successfully synthesised, the study of the combination of transition metal and boron is another effective way to investigate the properties of boride. We have predicted the novel phase Amm2-NbB4. Using the Cambridge Serial Total Energy Package (CASTEP) code, we further researched on the mechanical, electronic and optical properties of C2/c- and Amm2-NbB4. It is found that both the phases of NbB4 are dynamically and mechanically stable at 0 and 100 GPa. Their Vickers hardness values are both 34 GPa, which indicate that they are hard materials. The band gap of C2/c-NbB4 is 0.145 eV, which indicates that it is a semiconductor (or metalloid) at 0 GPa. For the Amm2-NbB4, the band structure without band gap indicates it is a metal at 0 GPa. The optical properties of these two structures are similar. At 0 eV, the real part of dielectric function is 28.8 for C2/c-NbB4, and the real part value for Amm2-NbB4 is 43. We hope our work will provide some help to the experimental work about the technology of the material.

Mechanical, Electronic, and Optical Properties of β-B6O: First-Principles Calculations

Abstract The mechanical, electronic, and optical properties of β-B6O are calculated by first-principles. The structural optimization and all properties are calculated by the method of generalized gradient approximation – Perdew, Burke and Ernzerhof (PBE). The hardness of β-B6O is 39 GPa under a pressure of 0 GPa, which indicates that it belongs to a hard material. The band gap is indirect with a value of 1.836 eV, showing that β-B6O is a semiconductor. The research of the electron localization function shows that the bonds of β-B6O are covalent bonds, which can increase the stability of the compound. The phonon dispersion curves present the dynamical stability of β-B6O under pressures of 0 and 50 GPa. The optical properties of β-B6O are also calculated. In the energy range from 0 to 18 eV, β-B6O presents high reflectivity; it has a strong absorption in the energy range from 3 to 18 eV. The refractive index results show that light propagates through the β-B6O in a difficult manner in the energy range from 6.9 to 16.5 eV. In addition, the energy of the plasma frequency for β-B6O is 16.6 eV and the peak value of the loss function is 13.6. These properties provide the basis for the development and application of β-B6O.