Related papers: Essential properties of Li/Li$^+$ graphite interca…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
Graphene antidot lattices have recently been proposed as a new breed of graphene-based superlattice structures. We study electronic properties of triangular antidot lattices, with emphasis on the occurrence of dispersionless (flat) bands…
Layered Nickelates have gained intensive attention as potential high-temperature superconductors, showing similarities and subtle differences to well-known Cuprates. This study introduces a modelling framework to analyze the tunability of…
LiV2O4 is a spinel-structured compound that stands out as the first known 3d-electron system exhibiting typical heavy fermion behavior. A central question is how such strong mass renormalization emerges in the absence of f-electrons. In…
An \textit{ab initio} electronic structure calculation based on the generalized gradient approximation in the density functional theory is carried out to study the basic electronic states of hollandite vanadate K$_2$V$_8$O$_{16}$. We find…
In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…
We have used first-principles methods to investigate how metal atoms dispersed in the interlayer space of graphitic materials affect their hydrogen-binding properties. We have considered ideal stage-one metal-intercalated graphites of…
The 3D ternary Li_4Ti_5O_12, the Li+-based battery anode, presents the unusual lattice symmetry (a triclinic crystal), band structure, charge density, and density of states, under the first-principles calculations. It belongs to a large…
Transition metal trichalcogenides (TMTs), a family of van der Waals materials, have gained increasing interests from the discovery of magnetism in few-layer forms. Although TMTs with 3d transition metal elements have been studied…
Fermi surface topology plays an important role in determining the electronic properties of metals. In bulk metals, the Fermi energy is not easily tunable at the energy scale needed for reaching conditions for the Lifshitz transition - a…
The electronic structure of a graphene superlattice composed by two periodic regions with different Fermi velocity, energy gap and electrostatic potential is investigated by using an effective Dirac-like Hamiltonian. It must be expected…
Moir\'e patterns formed by stacking atomically-thin van der Waals crystals with a relative twist angle can give rise to dramatic new physical properties. The study of moir\'e materials has so far been limited to structures comprising no…
Heavy fermion systems, traditionally realized in rare-earth compounds with limited tunability, have hindered systematic exploration of correlated quantum phenomena. Here, we introduce a general strategy for engineering heavy fermions in…
4Hb-TaS_2, a van der Waals superlattice comprising alternate stacked Ising superconducting 1H-TaS_2 and cluster Mott insulating 1T-TaS_2, exhibits emergent properties beyond those of its constituent layers. Notable phenomena include…
This review discusses the multifaceted electronic properties of spinel oxides with a particular focus on Lithium Vanadate (LiV2O4), Lithium Titanate (LiTi2O4), and Magnesium Titanate (MgTi2O4). We selected LiTi2O4, LiV2O4, and MgTi2O4…
We report experimental results indicating possible high-temperature superconductivity in graphite intercalation compounds synthesized with lithium-based alloys. Temperature-dependent measurements of magnetization, trapped magnetic flux, and…
The discovery of superconductivity with a critical temperature of about 80~K in La$_{3}$Ni$_{2}$O$_{7}$ single crystals under pressure has received enormous attention. La$_{3}$Ni$_{2}$O$_{7}$ is not superconducting under ambient pressure…
Graphite has been reported to have anion as well as cation intercalation capacities as both cathode and anode host materials for the dual ion battery. In this work, we study the intercalation of bis(trifluoromethanesulfonyl) imide (TFSI)…
The electronic correlation strength is a basic quantity that characterizes the physical properties of materials such as transition metal oxides. Determining correlation strengths requires both precise definitions and a careful comparison…
Two-dimensional atomic crystals can radically change their properties in response to external influences such as substrate orientation or strain, resulting in essentially new materials in terms of the electronic structure. A striking…