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ChemInform Abstract: Crystal Structures and Properties of Nitrogen Oxides under High Pressure. |
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| Authors: | Tian Cui et al. |
| Abstract: | First‐principles calculations (USPEX and CASTEP code) using plane‐wave pseudopotentials under the generalized gradient approximation functional of Perdew—Burke—Ernzerhof are performed to investigate the structural, electronic, and elastic properties of N2O4 and N2O5. |
| Keywords: | theory of the condensed state structure (solids and liquids) equilibria nitrogen, N oxygen, O |