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Silicon--carbon--nitride (Si--C--N) compounds are a family of potential superhard materials with many excellent chemical and physical properties; however, only SiCN, Si2CN4 and Si2CN4 were synthesized. Here, we theoretically report a new SiCN4 compound with P41212, Fdd2 and R3 structures by firstprinciples structural predictions based on the particle swarm optimization algorithm. Pressure-induced structural phase transitions from P41212 to Fdd2, and then to the R%3 phase were determined at 2 GPa and 249 GPa. By comparing enthalpy differences with 1/3Si3N4 + C + 4/3N2, it was found that these structures tend to decompose at ambient pressure. However, with the increase of pressure, the enthalpy differences of Fdd2 and R3 structures turn to be negative and they can be stabilized at a pressure of more than 41 GPa. They are also dynamically stable as no imaginary frequencies were found in their stabilized pressure ranges. The calculated band gap is 4.37 eV for P41212, 3.72 eV for Fdd2 and 3.81 eV for the R%3 phase by using the Heyd--Scuseria--Ernzerhof (HSE06) method and the estimated Vickers hardness values are higher than 40 GPa by adopting the elastic modulus based hardness formula, which confirmed their superhard characteristics. These results provide significant insights into Si--C--N systems and will inevitably promote the future experimental works. [ABSTRACT FROM AUTHOR]

By taking into account two types of boundary conditions (BC), free boundary condition (FBC) and zero boundary condition (ZBC), an improved transverse Ising model with the consideration of surface transition layers (STL) is used to describe the polarization properties of ferroelectric thin films in the framework of the mean field approximation. Functions representing the intra-layer and inter-layer couplings are introduced to characterize the BC and STL, which reflect the structure variation of film surface. Comparing the results obtained by employing FBC and ZBC, some effects of BC are derived in the model, which demonstrated that the BC play important roles on the properties of ferroelectric thin films. It is shown that the effect of ZBC can extend to deeper film than that of FBC. When different BC are adopted, competition between the fields (depolarization field and transverse field) and BC induces some different and interesting phenomena. Some theoretical results in this paper are found to be in reasonable accordance with experimental data and have some application importance. [ABSTRACT FROM AUTHOR]