The structural, optical and electronic properties of the copper nitride (Cu 3 N) bulk structure under pressure have been studied by performing accurate total energy calculations in the framework of density functional theory using the full-potential linearized augmented plane wave method. Perdew-Burke-Ernzerhof and modified Becke-Johnson parameterizations of the generalized gradient approximation were employed to obtain the structural and electronic properties of Cu 3 N. The most stable crystal structure of the Cu 3 N compound was found to be cubic anti-ReO 3 at ambient pressure. Moreover, the calculation of the enthalpy of different crystal structures of Cu 3 N for different pressures indicates that the anti-ReO 3 cubic phase undergoes a structural phase transition for pressures higher than 30 GPa. The study of the elastic constants of the anti-ReO 3 cubic phase confirms that Cu 3 N is mechanically stable under hydrostatic pressures up to 30 GPa. Moreover, with the application of pressure, the C 44 elastic constant, shear module and Debye temperature deviate from linear behavior at 10 GPa. An electronic study shows that there is an electronic-type phase transition from semiconductor to metal between 5 and 10 GPa and metal to semi-metal between 20 and 30 GPa applied pressures. Cu 3 N is an indirect band gap semiconductor with a value of 0.56 eV.
Structural, elastic, optical, thermodynamical, and electronic properties of yttrium oxide compound in cubic phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Four different approximations were used for exchange-correlation potentials terms, comprised Perdew-Burke-Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), Wu-Cohen (WC-GGA), localdensity approximation (LDA), and new approximation modified Becke and Johnson (mBJ-GGA). The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained using optimization method. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity, Debye temperature, and Gr€ uneisen parameters have been calculated. Obtained structural, elastic and other parameters are consistent with experimental data. Moreover pressure dependence of the elastic moduli was studied. From electronic calculations, it has been found that the band gap was 5.7 eV at Г point in the Brillouin zone using mBJ-GGA approximation. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. In addition, the unique type of bonding in Y 2 O 3 was discussed by three method including effective charge, B/G ratio, and charge density distribution.
Electronic, optical, elastic, properties of Copper nitride (Cu 3 N) in cubic anti-ReO 3 phase have been studied using the full-potential augmented plane waves (FP-LAPW) within density functional theory (DFT) framework. Generalized gradient approximation (GGA), local density approximation (LDA), Perdew-Burke-Ernzerhof generalized parameterization of gradient approximation (GGA-PBE), and new modified Becke and Johnson GGA (MBJ-GGA) have been used for exchange-correlation potentials. The structural properties such as equilibrium lattice parameter, bulk modulus and its pressure derivative have been obtained and optimized. The Hubbard potential has been enhanced to improve bandgap energy. Optical properties, such as the dielectric function, refractive index, extinction index, and optical band gap, were calculated for radiation up to 14 eV. The chemical bonding in Cu 3 N was discussed by three method electronegativity concept, B/G ratio, and charge density distribution. Moreover, Elastic constants, Young's modulus, shear modulus, Poisson's ratio, sound velocities for longitudinal and shear waves, Debye average velocity and Debye temperature have been calculated. The estimated structural, elastic and other parameters are in good agreement with experimental data. The calculation exhibits that Cu 3 N is a direct semiconductor (0.7-1.12 eV) with ductile and ionic identity.
The effects of rubidium doping on the structural, electronic, and optical properties of KTiOPO4 (KTP) are investigated in the framework of density functional theory. The equilibrium structural parameters of KTP and RbTiOPO4 (RTP) are calculated within the local density and Perdew-Burke-Ernzerhof (PBE), Wu-Cohen, and PBEsol formulation of generalized gradient approximations. We discuss that PBEsol predicts better equilibrium parameters for the KTP alloy. In addition, the variation of lattice constants and Ti-O-Ti bond angles are evaluated as a function of rubidium concentration. The modern modified Becke-Johnson functional is applied for more accurate band gap determination in the pure and alloyed KTP/RTP compounds. The phenomenological pseudoinversion parameter is calculated for a qualitative understanding of the effect of impurity on a non-linear optical response of KTP. We also analyze the behavior of the dielectric function, dispersive refractive indices, and birefringence of KTP/RTP alloys.
In the current research, we studied the collapse mechanism of the nanobubble under mirror and real wall protocols using molecular dynamics (MD) simulation. Moreover, we analyzed reactive properties of the real wall during the collapse process. For this aim, an aluminum (Al) slab has been considered as a real wall, and its behavior after the formation of a nanojet has been investigated. The obtained results indicated that the dynamics of nanobubble collapse under the mirror and real protocols are similar. The collision between the shock wave and the nanobubble leads to the collapse of nanobubble which the nanojet was formed during the collapse process. However, the nanobubble can collapse sooner when the Al slab is used as a real wall. Moreover, the surface roughness of the Al slab during the shock propagation and nanobubble collapse was increased due to the formation of the chemical reaction between Al and water under the real wall protocol, while the mirror wall has a roughness-free surface from the beginning to the end. The chemical reaction 2Al+H2O → AlOH+AlH creates the amorphous layer containing the AlOH and AlH species on the surface of the Al slab. This layer grows semi-smoothly during bubble shrinkage and collapse process, while the growth type was changed to an island shape after the complete collapsing. The island shape on the Al slab was formed behind the nanojet due to the water vortices that create after the nanobubble collapse.
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