摘要
First principles study is reported for the band structures, site and angular momentum decomposed density of states. and the electronic charge density distributions in high-temperature structural materials D88-Ti5Si3 with the addition of low-rate metalloid: carbon, boron, nitrogen and oxygen. It shows that how the addition of metalloid atoms can stabilize Nowotny phase of Ti,Si3 from the viewpoint of the electron structure.
First principles study is reported for the band structures, site and angular momentum decomposed density of states. and the electronic charge density distributions in high-temperature structural materials D88-Ti5Si3 with the addition of low-rate metalloid: carbon, boron, nitrogen and oxygen. It shows that how the addition of metalloid atoms can stabilize Nowotny phase of Ti,Si3 from the viewpoint of the electron structure.
