title: Simulated structural and magnetic behavior of Mn-Ti intercalated dichalcogenide crystals.
abstract: We present the results of extensive Monte Carlo simulations of intercalated manganese-titanium (Mn-Ti) layered TiS2 crystals. The computational model involves mixtures of Mn and Ti in various percentages placed on a triangular lattice with fixed lattice sites and up to five layers. The range of concentrations of intercalated Mn studied was 5%  ⩽  X Mn  ⩽  33% and for Ti, 0%  ⩽  X Ti  ⩽  15%, where X A denotes the percentage of the total number of lattice sites occupied by species A. The species are allowed to interact spatially through a screened Coulomb potential and magnetically with external and RKKY field terms. Structurally, the pure Mn systems present as disordered at very low densities and evolve through a 2  ×  2 structure (perfect at X Mn  =  25%) up to a [Formula: see text]  ×  [Formula: see text] lattice (perfect at X Mn  =  33%), with variations of the two 'perfect' lattice structures depending on density. Changes in density for pure Mn systems as well as those intercalated with both Mn and Ti dramatically affects the system's structural and magnetic properties, and the magnetic behavior of various morphological features present in the system are discussed. The RKKY interaction is adjusted based on the intercalant compositions and is very sensitive to structural variations in the intercalant layers. The composition ranges studied here encompass and exceed those that are experimentally accessible, which helps place experimentally relevant densities in perspective.
authors.affiliation: Department of Physics, University of Northern Iowa, Cedar Falls, IA 50614, USA. Department of Physics, Geology, and Engineering Technology, Northern Kentucky University, Highland Heights, KY 41099, USA.
authors.forename: M W
authors.initials: MW
authors.lastname: Roth
authors.forename: B
authors.initials: B
authors.lastname: Wandling
authors.forename: T E
authors.initials: TE
authors.lastname: Kidd
authors.forename: P M
authors.initials: PM
authors.lastname: Shand
authors.forename: A
authors.initials: A
authors.lastname: Stollenwerk