Related papers: Possible Magnetic Behavior in Oxygen-deficient {\b…
The ability to control the magnetic state provides a powerful means to tune the underlying band topology, enabling transitions between distinct electronic phases and the emergence of novel quantum phenomena. In this work, we address the…
In this paper, an attempt is made to elucidate some aspects of the charge transport in a single CuO_2 plane. During the doping process, the simultaneously introduced oxygen holes as well as the electrons create two components plasma.…
Recently, signatures of quantum anomalous Hall states with spontaneous ferromagnetism were observed in twisted bilayer graphenes (TBGs) near 3/4 filling [1, 2]. Importantly, it was demon-strated that an extremely small current can switch…
The magnetic properties of iron-based superconductors $A$Fe$_2$As$_2$ ($A=$K, Cs, and Rb), which are characterized by the V-shaped dependence of the critical temperature ($T_{\rm c}$) on pressure ($P$) were studied by means of the muon spin…
Two-dimensional (2D) metallic states induced by oxygen vacancies at oxide surfaces and interfaces provide new opportunities for the development of advanced applications, but the ability to control the behavior of these states is still…
Uranium dioxide, UO$_2$, is a canonical example of a magnetic material with strong spin-orbit coupling. Here, we present a study of the magnetic diffuse scattering measured on a polycrystalline sample of UO$_2$, which we interpret in terms…
The pristine graphene is strongly diamagnetic. However, graphene with single carbon atom defects could exhibit paramagnetism with local magnetic moments ~ 1.5 per vacancy1-6. Theoretically, both the electrons and electrons of graphene…
The density functional non-interacting susceptibility has been analyzed in different phases of CaFe2As2 and compared with similar data for pure d-metals. The conditions for the "no local moment" itinerant state with large frustrations are…
We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…
The electronic and magnetic properties of BaTi$_{2}$As$_{2}$O have been investigated using both the first-principles and analytical methods. The full-potential linearized augmented plane-wave calculations show that the most stable state is…
Multi-orbital physics in quasi-two-dimensional electron gases (q2DEGs) triggers unique phenomena not observed in bulk materials, such as unconventional superconductivity and magnetism. Here, we investigate the mechanism of orbital selective…
Controlling the magnetic state of two-dimensional (2D) materials is crucial for spintronic applications. By employing data-mining and autonomous density functional theory calculations, we demonstrate the switching of magnetic properties of…
Magnetism in 2D networks of the acetylene-bridged transition metal porphyrins M(P)-2(C-C)-2 (denoted P-TM), and oxo-TM-porphyrins OM(P)-2(C-C)-2 (denoted P-TMO), is studied with the density functional theory (DFT) and the self-interaction…
Oxygen vacancies at the SnO2(110) and (101) surface and subsurface sites have been studied in the framework of density functional theory by using both all-electron Gaussian and pseudopotential plane-wave methods. The all-electron…
In ultra-high quality two-dimensional (2D) materials the mean free paths of phonons and electrons relative to all mechanisms of scattering can be much greater than a size of a sample. In this case the most intensive type of scattering of…
Lithium titanium oxide Li$_4$Ti$_5$O$_{12}$ (LTO) is an intriguing anode material promising particularly long lived batteries, due to its remarkable phase stability during (dis)charging of the cell. However, its usage is limited by its low…
$2p$-based magnetic moments and magnetic coupling are studied with density functional based methods for substitutional N in the alkaline earth monoxide series MgO, CaO, SrO, BaO. The hole is rather strongly localized near the N$^{2-}$ ion,…
Magnetic Catalysis is a known proposal for inducing dynamical axionic gapped phases by means of external magnetic fields from a Weyl or Dirac semimetal phase. At finite Fermi level, the phase transition is of first order type and the…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
The diamagnetism of platinum metals (N: Rh, Pt, Pd), which is induced by the proximity effect of a superconductor (S: Nb), has been investigated for N-S double layers. Notwithstanding the strong spin fluctuation in platinum metals, the…