Abstract We performed first principles calculations using the Density Functional Theory (DFT) method with the PBE0 hybrid functional for exchange and correlation energy, to determine the thermodynamic and mechanical properties and stability of the system Cr–N. We report formation energy, cohesive energy, lattice parameters, Wyckoff positions, elastic constants, elastic moduli and Debey temperature. For Cr 2N we also report the electronic properties through the density of states, band structure and electron charge density calculations. We found three new stable phases of Cr2N: P 6 ‾ m2, Amm2 and Immm, of which Amm2 is the most stable structure with an enthalpy of formation of −0.991 eV and with the highest values of elastic moduli. In addition, Cr2N–structures resulted harder than CrN–structures.

中文翻译：

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氮化铬晶相的热力学、机械和电子特性的第一性原理研究

摘要 我们使用密度泛函理论 (DFT) 方法和用于交换和相关能的 PBE0 混合泛函进行第一性原理计算，以确定系统 Cr-N 的热力学和机械性能以及稳定性。我们报告了形成能、内聚能、晶格参数、威科夫位置、弹性常数、弹性模量和德贝温度。对于 Cr 2N，我们还通过状态密度、能带结构和电子电荷密度计算报告了电子特性。我们发现了 Cr2N 的三个新稳定相：P 6 ‾ m2、Amm2 和 Immm，其中 Amm2 是最稳定的结构，形成焓为 -0.991 eV，弹性模量值最高。此外，Cr2N 结构比 CrN 结构更硬。