Council of the Hong Kong Special Administrative Region [PolyU 5171/07E]; Hong Kong Polytechnic University [G-YF71]
机构署名：
本校为其他机构
院系归属：
物理与电子工程学院
摘要：
First-principles total-energy and heat of formation calculations on αand βpolymorphs of Ta4AlC3 have been made with a full-potential electronic structure program with the generalized gradient approximation, which shows that αphase is more stable than βphase. The charge transfer and chemical bonding of the two phases were investigated quantitatively by using Bader's quantum theory of atoms in molecules (AIM). The results show that the bonding between Ta1-C2 is stronger in αphase than βphase, which leads to the stability of &alp...
