Related papers: DFT+U+V Study of Magnetic Ordering in Single-Layer…
We study the ground state properties of the interacting spinless fermions in the $p_{x,y}$-orbital bands in the two dimensional honeycomb optical lattice, which exhibit different novel features from those in the $p_z$-orbital system of…
We report intrinsic ferromagnetism in monolayer electrides or electrenes, in which excess electrons act as anions. Our first-principles calculations demonstrate that magnetism in such electron-rich two-dimensional (2D) materials originates…
Flat-bands play a central role in the presence of correlated phases in Moir\'e and other modulated two dimensional systems. In this work, flat-bands are shown to exist in uniaxially periodic strained graphene. Such strain should be produced…
Recent experimental observations of magnetization plateau in metallic tetraboride $\textrm{TmB}_{4}$ have created a lot of interest in these class of materials. Hysteretic longitudinal resistance and anomalous Hall Effect are other…
We have studied the optical conductivity of two-dimensional (2D) semiconducting transition metal dichalcogenides (STMDC) using ab-initio density functional theory (DFT). We find that this class of materials presents large optical response…
We study the phase diagram of interacting spinless fermions on the honeycomb bilayer at charge neutrality using large-scale quantum Monte Carlo simulations. In the noninteracting limit, the low-energy spectrum features quadratically…
FeNbTe$_{2}$, long known as a van der Waals metallic system, has recently been resynthesized and shown to exhibit ferromagnetic order. In this study, using first-principles density functional theory (DFT), we aim to provide a deeper insight…
It is shown that the Dirac fermion structures created in the middle of the Landau bands in the vortex-lattice state of a pure 2D strongly type-II superconductor at half-integer filling factors can be effectively controlled by the external…
For two-dimensional single-valley quadratic band crossing systems with weak repulsive electron-electron interactions, we show that upon introducing a chemical potential, particle-hole order is suppressed and superconductivity becomes the…
A new frontier in condensed matter physics is to stack atomically thin layered-materials with different properties and create intriguing phenomena which do not exist in any of the constituent layers. Transition metal dichalcogenide…
Exchange interactions are a manifestation of the quantum mechanical nature of the electrons and play a key role in predicting the properties of materials from first principles. In density functional theory (DFT), a widely used approximation…
Around discontinuous (first-order) magnetic phase transitions the strong caloric response of materials to the application of small fields is widely studied for the development of solid-state refrigeration. Typically strong magnetostructural…
We propose and investigate the properties of a digital ferromagnetic heterostructure (DFH) consisting of a $\delta$-doped layer of Mn in Si, using \textit{ab initio} electronic-structure methods. We find that (i) ferromagnetic order of the…
In the ongoing research on two-dimensional (2D) ferromagnetic materials with strong intrinsic Dzyaloshinskii--Moriya interaction (DMI), most efforts have focused on doping, Janus engineering, or heterostructure formation to break inversion…
The carbon monolayer band structure calculated in the approximation of weakly interacting {\pi} electrons corresponds to massless electron excitations known as Dirac fermions not previously observed in any other material. However, if strong…
Altermagnetic (AM) compounds have recently emerged as a promising platform for realizing unconventional quantum phases, enabled by their unique spin-split band structure at zero net magnetization. Here, we present a first-principles…
We investigate quantum dynamics and kinetics of a 2D conductor with closed Fermi surface reconstructed by a biaxial density wave, in which electrons move along a two-dimensional periodic net of semiclassical trajectories coupled by the…
In order to investigate the interaction between single vacancies in a graphene sheet, we have used spin-polarized density functional theory (DFT). Two distinct configurations were considered, either with the two vacancies located in the…
We have investigated the electron correlation effect on the electronic structures and transport properties of the iron-based superconductors using the density functional theory (DFT) and dynamical mean field theory (DMFT). By considering…
The nonmagnetic compounds showing extremely large magnetoresistance are attracting a great deal of research interests due to their potential applications in the field of spintronics. PtBi$_2$ is one of such interesting compounds showing…