Ab-initio investigations on the physical properties of 3d and 5d transition metal atom substituted divacancy monolayer h-BN

Structural, electronic, mechanical, and thermoelectric properties of LiTiCoX (X = Si, Ge) compounds

“…Researchers have already used Density functional theory to evaluate the different properties of the materials 33‐35 . The present work is carried out with density functional theory within the frame work of Perdew‐Burke‐Ernzerhof (PBE)‐GGA 36 exchange correlation using Quantum Espresso package, 37 which is based on pseudo potential plane wave method.…”

Tailoring spintronic and opto-electronic characteristics of bilayer AlN through MnOx clusters intercalation; an ab initio study

“…Furthermore, regarding magnetic behavior, it can be proposed that the unlled d orbitals of Mn atom can produce signicant spin variation in the BL/AlN, thus producing a magnetic bilayer substrate. As stated in earlier studies that, the halogen and super halogen i.e., TMO 3 and TMO 4 clusters can greatly modify the physical parameters of monolayer graphene 46,47 and h-BN 48 systems. Hence, we try to extend this notion to BL/AlN systems.…”

“…As stated in earlier studies that, the halogen and super halogen i.e. , TMO 3 and TMO 4 clusters can greatly modify the physical parameters of monolayer graphene 46,47 and h-BN 48 systems. Hence, we try to extend this notion to BL/AlN systems.…”

Electronic, magnetic, optical and thermoelectric properties of Ca2Cr1−xNixOsO6 double perovskites

“…which gives reliable results for materials that contain transition metals. 52 In order to consider different magnetic congurations, the symmetry of the crystal has been lowered to P1 which corresponds to a total of 20 inequivalent atoms in which three types of oxygen atoms are present and form octahedra with Cr and Os. The tilt and rotation of the CrO 6 and OsO 6 octahedra result in Cr-O-Os bond angles within 152.6 to 153.8 .…”