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Theoretical insights into the structures and fundamental properties of pnictogen nitrides
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作者 Jingjing Wang Panlong Kong +3 位作者 Dingmei Zhang defang gao Zaifu Jiang Wei Dai 《Chinese Physics B》 SCIE EI CAS CSCD 2024年第9期474-479,共6页
Recent experimental advancements reported a chemical reaction between antimony and nitrogen under high temperature and high pressure,yielding crystalline antimony nitride(Sb_(3)N_(5))with an orthorhombic structure.Mot... Recent experimental advancements reported a chemical reaction between antimony and nitrogen under high temperature and high pressure,yielding crystalline antimony nitride(Sb_(3)N_(5))with an orthorhombic structure.Motivated by this statement,we calculate the stability,elastic properties,electronic properties and energy density of the Cmc2_(1) structure for pnictogen nitrides X_(3)N_(5)(X=P,As,Sb,and Bi)using first-principles calculations combined with particle swarm optimization algorithms.Calculations of formation enthalpies,elastic constants and phonon spectra show that P_(3)N_(5),As_(3)N_(5) and Sb_(3)N_(5) are thermodynamically,mechanically and kinetically stable at 35 GPa,whereas Bi_(3)N_(5) is mechanically and kinetically stable but thermodynamically unstable.The computed electronic density of states shows strong covalent bonding between the N atoms and the phosphorus group atoms in the four compounds,confirmed by the calculated electronic localization function.We also calculate the energy densities for Sb_(3)N_(5) and find it to be a potentially high-energy-density material. 展开更多
关键词 pnictogen nitrides structural stability ELECTRONIC PROPERTY energy DENSITY
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