İki boyutlu Van der Waals heteroyapılara ait magnetik özelliklerin ilk ilkesel yöntemlerle incelenmesi
Özet
In this thesis, the structural, electronic, and magnetic properties of the BSb/CrP heterostructure were investigated with the first principle calculations based on density functional theory. Structurally, four different stacks were created, and it was examined whether they were dynamically stable for each. When BSb and CrP structures are examined as a single layer, BSb shows semiconductor properties and CrP has metallic properties. In addition to these examinations, load analysis and load density calculations related to the structure were made, and the U value was determined to be 4.1 eV with linear response theory. The exchange and anisotropy terms are calculated using the Heisenberg Hamiltonian with the magnetic ground-state FM structure. It has been observed that the Curie temperature obtained with these calculated parameters is different from the Curie temperature of the pristine magnetic layer. All these analyses were also examined under tensile and compressive strain.