Structural, magnetic and electronic properties of bulk and monolayers of Ba2TiTe4: An Ab-initio study

Abstract

We have studied the structural, electronic, magnetic and mechanical properties of bulk (3D) and 2D monolayers (hexagonal and tetragonal) of Ba2TiTe4. The binding energy is calculated to confirm the stability of these studied systems. It is found that bulk (3D) is the most stable as compared to both 2D monolayers i.e. in hexagonal and tetragonal phase. These systems are found to be metallic in nature. Furthermore, magnetic nature of Ba2TiTe4 is discussed and it is found that the bulk Ba2TiTe4 is antiferromagnetic in nature with zero magnetic moment, while both 2D monolayers of Ba2TiTe4 are found to be magnetic. Moreover, the biaxial strain is used to compute mechanical strength, and the behavior of both 2D monolayers changes from metallic to semiconductor. Thus, under the effect of strain 2D monolayers found to be suitable for piezo electronics and spintronics.