Lattice dynamics of single-bonded cubic nitrogen |
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| Affiliation: | 1. Key laboratory for advanced materials and rhelogical properties of ministry of education, Institute of modern Physics, Xiangtan University, Xiangtan 411105, Hunan, China;2. Department of Physics, School of Physics, The State Key Laboratory of Optoelectronic Materials and Technologies, Science and Engineering, Zhongshan University, Guangzhou City, Guangzhou Province 510275, China;1. École Normale Supérieure – PSL Research University, Paris, France;2. Sorbonne Universités, UPMC University, Paris 06, Paris, France;3. CNRS, UMR 7203 LBM, Paris, France;1. Laboratório de Colisões Atómicas e Moleculares, CEFITEC, Departamento de Física, Faculdade de Ciências e Tecnologia, Universidade NOVA de Lisboa, 2829-516 Caparica, Portugal;2. Department of Chemistry and Science Institute, University of Iceland, Dunhagi 3, 107 Reykjavik, Iceland;1. Ilmenau University of Technology, Institute for Physics, D-98684 Ilmenau, Germany;2. Department of Chemistry and PULSE Institute, Stanford University, Stanford, CA 94305, USA;3. Institute of Physical Chemistry, Friedrich-Schiller-University Jena, Helmholtzweg 4, 07743 Jena, Germany;4. Belarusian State Technological University, Physics Department, Sverdlova Str. 13a, Minsk 220050, Belarus;5. SLAC National Accelerator Laboratory, Menlo Park, CA 94309, USA;1. Department of Theoretical Physics, University of Debrecen, H-4010 Debrecen, Hungary;2. Departamento de Física Atómica, Molecular y Nuclear, and Instituto Carlos I de Física Teórica y Computacional, Universidad de Granada, Fuentenueva s/n, 18071 Granada, Spain |
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| Abstract: | The first principle calculations of the lattice dynamical properties of the single-bonded cubic nitrogen were performed using the density-functional perturbation theory together with plane-wave expansion and nonlocal pseudopotentials. The equilibrium structure of the single-bonded cubic nitrogen was first evaluated via the minimization of the total energy. Then, the harmonic phonon dispersion curves and the density of phonon states of the single-bonded cubic nitrogen have been evaluated within the linear-response framework. Furthermore, the heat capacity, enthalpy, free energy, entropy and velocity of sound of the single-bonded cubic nitrogen were calculated. |
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