Related papers: Tunable magnetism in Nitride MXenes:consequences o…
Diffusionless phase transitions are at the core of the multifunctionality of (magnetic) shape memory alloys, ferroelectrics and multiferroics. Giant strain effects under external fields are obtained in low symmetric modulated martensitic…
We model changes of magnetic ordering in Mn-antiperovskite nitrides driven by biaxial lattice strain at zero and at finite temperature. We employ a non-collinear spin-polarised density functional theory to compare the response of the…
Two-dimensional transition metal carbides and nitrides (MXenes) are an emerging class of atomically-thin superconductors, whose characteristics are highly prone to tailoring by surface functionalization. Here we explore the use of hydrogen…
We report on structural, magnetic and magnetocaloric properties of MnxFe1.95-xP0.50Si0.50 (x > 1.10) compounds. With increasing the Mn:Fe ratio, a first-order magneto-elastic transition gradually changes into a first-order…
Twisted transition metal dichalcogenides (tTMDs) provide a highly tunable platform to explore the interplay between strong correlation and topology. Among them, the properties involving the charge degree of freedom have been extensively…
A new tight-binding total energy method, which has been shown to accurately predict ground state properties of transition and noble metals, is applied to Manganese, the element with the most complex ground state structure among the $d$…
Using diffusion Monte Carlo (DMC) and density functional theory (DFT) calculations, we examined the structural stability and interlayer binding properties of PtSe$_2$, a representative transition metal dichalcogenide (TMD) with strong…
The relative orientation (twist) of successive layers of stacked two-dimensional (2D) materials creates variations in the interlayer atomic registry. The variations often form a super lattice, called a moir\'e pattern, which can alter…
Twist between neighboring layers and variation of interlayer distance are two extra ways to control the physical properties of stacked two-dimensional van der Waals materials without alteration of chemical compositions or application of…
Moire superlattices of transition metal dichalcogenide (TMD) bilayers have been shown to host correlated electronic states, which arises from the interplay of emergent moire potential and long-range Coulomb interactions. Here we…
Transition metal dichalcogenides (TMDC) stand out with their high chemical stability and the possibility to incorporate a wide range of magnetic species between the layers. The behavior of conduction electrons in such materials intercalated…
Layered transition metal trichalcogenides with the chemical formula $ABX_3$ have attracted recent interest as potential candidates for two-dimensional magnets. Using first-principles calculations within density functional theory, we…
Transition-metal dichalcogenides (TMDs) are promising for two-dimensional (2D) semiconducting devices and novel phenomena. For 2D applications, their work function, ionization energy, and electron affinity are required as a function of…
Stacking variations in quasi-2D materials can have an important influence on material properties, such as changing the topology of the band structure. Unfortunately, the weakness of van der Waals interactions makes it difficult to compute…
Multicomponent transition metal carbides are promising for extreme-environment applications, but identifying compositions that are both synthesizable and hard remains challenging. We fine-tune the MACE machine-learned interatomic potential…
Two-dimensional transition metal dichalcogenides represent an emerging class of materials exhibiting various intriguing properties, and integration of such materials for potential device applications will necessarily encounter creation of…
The impact of shear deformation in $(1\,0\,1)[1\,0\,\bar{1}]$ system of non-modulated (NM) martensite in Ni$_2$MnGa ferromagnetic shape memory alloy is investigated by means of ab initio atomistic simulations. The shear system is associated…
Among two-dimensional (2D) materials, transition metal dichalcogenides (TMDs) stand out for their remarkable electronic, optical, and chemical properties. In addition to being variable bandgap semiconductor materials, the atomic thinness…
We have studied the magnetotransport of conical and disk-shaped nanocarbon particles in magnetic fields $\left|B\right|\leq9\:\mathrm{T}$ at temperatures $2\leq T\leq300\:\mathrm{K}$ to characterize electron scattering in a three…
In this Letter, we introduce a paradigm to realize magneto-mechanical metastructures inspired by multi-layer 2D materials, such as graphene bilayers. The metastructures are intended to capture two aspects of their nanoscale counterparts.…