- Bonding and Elastic Properties in Ti2AC (A = Ga or Tl)
- ㆍ 저자명
- Kang. Dae-Bok
- ㆍ 간행물명
- 대한화학회지
- ㆍ 권/호정보
- 2013년|57권 1호|pp.35-39 (5 pages)
- ㆍ 발행정보
- 대한화학회
- ㆍ 파일정보
- 정기간행물| PDF텍스트
- ㆍ 주제분야
- 기타
The chemical bonding and elastic properties of $Ti_2AC$ (A = Ga, Tl) have been investigated by means of extended H$ddot{u}$ckel tight-binding band structure calculations. The bulk modulus of $Ti_2AC$ decreases as Ga is replaced with Tl at the A sites. This can be understood by considering the relative strength of Ti-A bonds resulting from the different atomic size of 3A-group elements. The analysis of the projected density of states (PDOS) and the crystal orbital overlap population (COOP) for the respective phases shows that Ti-Ga bonds in $Ti_2GaC$ are stronger than Ti-Tl bonds in $Ti_2TlC$.