Theoretical insights into the structures and fundamental properties of pnictogen nitrides  

作　　者：Jingjing Wang Panlong Kong Dingmei Zhang Defang Gao Zaifu Jiang Wei Dai 王晶晶;孔攀龙;张定梅;高德芳;蒋再富;戴伟(School of Mathematics and Physics,Jingchu University of Technology,Jingmen 448000,China)

机构地区：[1]School of Mathematics and Physics,Jingchu University of Technology,Jingmen 448000,China

出　　处：《Chinese Physics B》2024年第9期474-479,共6页中国物理B（英文版）

基　　金：the Young Talent Project of the Scientific Research Plan by the Hubei Provincial Department of Education(Grant No.Q20234301);the Guiding Project of the Scientific Research Plan by the Hubei Provincial Department of Education(Grant No.B2023222);the Natural Science Foundation of Hubei Province(Grant No.2022CFB527);the Scientific Research Project of Jingchu University of Technology(Grant Nos.YY202401,096201-5 Chin.Phys.B 33,096201(2024)YY202409,YY202207,and YB202212);the Open Research Projects of Jingchu University of Technology(Grant No.HX20240009).

摘　　要：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.

关 键 词：pnictogen nitrides structural stability electronic property energy density 

分 类 号：O469[理学—凝聚态物理]