Related papers: Magnetic monolayer Li$_{2}$N: Density Functional T…
Dilute magnetic semiconductors, achieved through substitutional doping of spin-polarized transition metals into semiconducting systems, enable experimental modulation of spin dynamics in ways that hold great promise for novel…
Recently, the observation of atomic thin film SnTe with a Curie temperature (Tc) higher than that of the bulk (Chang et. al., Science 353, 274 (2016)) has boosted the research on two-dimensional (2D) ferroic materials tremendously. However,…
The magnetic ground state is crucial for the applications of the two-dimension magnets as it decides fundamental magnetic properties of the material, such as magnetic order, magnetic transition temperature, and low-energy excitation of the…
We present a new approach based on the static density functional theory (DFT) to describe paramagentic MnO, which is a representative paramagnetic Mott insulator. We appended the spin noncollinearity and the canonical ensemble to the…
Monolayer MnBi$_{2}$Te$_{4}$ (MBT) is an intrinsically magnetic topological insulator whose magnetic response is strongly affected by strain and electron correlation. In density functional theory with an on-site Hubbard correction…
When combined with transition metals with partially filled $d$-orbitals, magnetism can be incorporated in two-dimensional materials, which greatly expands the scope for fundamental researches and potential applications of these materials.…
Two-dimensional (2D) multiferroics have been casted great attention owing to their promising prospects for miniaturized electronic and memory devices.Here, we proposed a highly stable 2D multiferroic, VOF monolayer, which is an intrinsic…
We have formulated and implemented a fully charge-self-consistent density functional theory plus dynamical mean field theory methodology which enables an efficient calculation of the total energy of realistic correlated electron systems.…
Motivated by the recent synthesis of two-dimensional $\alpha$-Fe$_2$O$_3$ [Balan $et$ $al.$ Nat. Nanotech. 13, 602 (2018)], we analyze the structural, vibrational, electronic and magnetic properties of single- and few-layer…
The density functional theory (DFT) is the most versatile electronic structure method used in quantum chemical calculations, and is increasingly applied in astrochemical research. This mini-review provides an overview of the applications of…
The Co$_2$Ge$_2$Te$_6$ shows intrinsic ferromagnetic (FM) order, which origins from superexchange interaction between Co and Te atoms, with higher Curie temperature ($T_c$) of 161 K. Co$_2$Ge$_2$Te$_6$ monolayer (ML) is half-metal (HM), and…
We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a…
In this study, we evaluate the predictive power of density functional theory (DFT) for the magnetic properties of MnBi\(_2\)Te\(_4\) (MBT), an intrinsically magnetic topological insulator with potential applications in spintronics and…
We studied the structural, electronic, mechanical, and thermodynamic properties of N2CaNa full Heusler alloys using density functional theory (DFT). Results for the structural analysis establishes structural stability with a minimum…
These brief comments on the article in Phys. Rev. B 93, 155116 (2016), address an inadvertent misrepresentation of the capabilities of density functional theory (DFT) and of its local density approximation (LDA) in describing electronic and…
Recent experimental discoveries of two-dimensional (2D) magnets have triggered intense research activities to search for atomically thin magnetic systems. Using first-principles calculations, we predict the emergence of 2D magnetism in the…
2D magnets have emerged as a class of materials highly promising for studies of quantum phenomena and applications in ultra-compact spintronics. Current research aims at design of 2D magnets with particular functional properties. A…
We report a density functional theory plus dynamical mean field theory (DFT+DMFT) study of an oxide heterostructure of LaNiO$_3$ (LNO) bilayers in [111] direction interleaved with four atomic monolayers of LaAlO$_3$. DFT+$U$ optimizations…
The full potential all electron linearized augmented plane wave plus local orbitals (FP-LAPW + lo) method, as implemented in the suite of software WIEN2K, has been used to systematically investigate the structural, electronic, and magnetic…
TThe magnetism and electronic structure of Li-doped SnO$_{2}$ are investigated using first-principles LDA/LDA$+U$ calculations. We find that Li induces magnetism in SnO$_{2}$ when doped at the Sn site but becomes non-magnetic when doped at…