Density functional study of the high-pressure behavior of Ta3N5

作者：Zhang, Ji-Dong^*

来源：Physica B: Condensed Matter , 2016, 494: 7-12.

DOI：10.1016/j.physb.2016.04.035

• Ta3N5
• First-principles calculation
• Elastic property
• Electronic property

In this paper, the effects of high pressure on the structural, elastic and electronic properties of new synthesized U3Te5-type and U3Se5-type Ta3N5 are investigated by plane-wave pseudopotential density functional theory. The cell volumes, lattice constants and elastic constants of U3Te5-type and U3Se5-type Ta3N5 under pressure ranging from 0 to 100 GPa are obtained. The Vickers hardness and Debye temperature of U3Te5-and U3Se5-type Ta3N5 are calculated for the first time. DOS and PDOS are calculated to study the electronic properties and covalent bonds between N and Ta atoms, which are considered to be the origin of the high hardness of these two types Ta3N5.

• 出版日期2016-8-1
• 单位石河子大学; 伊犁师范大学