First-principles calculation of atomic structure, stability and electronic structure of TaB2/SiC interface

Abstract

The atomic structure, interface stability and electronic interaction of TaB2(0001)/SiC(111) interfaces were investigated by first principles study. The study found that the termination atom and stacking position are the key factors affecting the bonding strength and stability of the interface. On the basis of considering work of adhesion (Wad) and interfacial energy (γint), the Ta-TaB2/C-SiC centre-site stacked (Ta CS-C) and B-TaB2/C-SiC center-site stacked (B-CS-C) configurations were recognized as the most stable structures from ten different interface models. Electronic interaction of the two most stable interfaces were revealed by analyzing the charge density distribution, charge density difference and partial density of states (PDOS), and it was found that ionic and metallic bond coexisted in Ta CS-C interface, while covalent bond played a dominant role in B-CS-C interface.

Sacral abnormalities including caudal appendage, skeletal dysplasia, and prenatal cardiomyopathy associated with a pathogenic TAB2 variant in a 3‐generation family

“…Haplo‐insufficiency of the TGFβ‐activated kinase 1 binding protein 2 ( TAB2 ) gene was first associated with congenital heart defects (Thienpont et al, 2010 ) and cardiomyopathy (Cheng et al, 2021 ). Gradually, the phenotype broadened in some cases to include short stature, facial dysmorphisms, connective tissue abnormalities, and developmental delay (Cheng et al, 2021 ; Engwerda et al, 2021 ; Ritelli et al, 2018 ). A recent study summarizing 70 individuals with TAB2 haplo‐insufficiency showed that cardiac disease, short stature, and hypermobility are the primary characteristics (Engwerda et al, 2021 ).…”