Novel high-pressure phases of AlP from first principles
By utilizing a crystal structure prediction software via particle swarm optimization,this study proposes three new high-pressure phases of aluminum phosphide(AlP)with high density and high hardness,in addition to previously proposed phases(wz-,zb-,rs-,NiAs-,β-Sn-,CsCl-,and Cmcm-AlP).These new phases are as follows:(1)an I-43d symmetric structure(cI24-AlP)at 55.2GPa,(2)an R-3m symmetric structure(hR18-AlP)at 9.9GPa,and(3)a C222 symmetric structure(oC12-AlP)at 20.6GPa.Based on first-principle calculations,these phases have higher energetic advantage than CsCl-and β-Sn-AlP at ambient pressure.The independent elastic constants and phonon dispersion spectra are calculated to check the mechanical and dynamic stabilities of these phases.According to mechanical property studies,these new AlP phases have higher hardness than NiAs-AlP,and oC12-AlP has the highest hardness of 7.9GPa.Electronic band structure calculations indicate that NiAs-and hR18-AlP have electrical conductivity.Additionally,wz-,zb-,and oC12-AlP possess semiconductive properties with indirect bandgaps,and cI24-AlP has a semiconductive property with a direct bandgap.Published by AIP Publishing.
Chao Liu Meng Hu Kun Luo Dongli Yu Zhisheng Zhao Julong He
State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China
国内会议
大连
英文
183-191
2016-09-24（万方平台首次上网日期，不代表论文的发表时间）