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The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…
In ultra-thin two-dimensional (2-D) materials, the formation of ohmic contacts with top metallic layers is a challenging task that involves different processes than in bulk-like structures. Besides the Schottky barrier height, the transfer…
The combination of the unique properties of graphene with spin polarization and magnetism for the design of new spintronic concepts and devices has been hampered by the small Coulomb interaction and the tiny spin-orbit coupling of carbon in…
RuO$_{2}$ has been proposed as the prototypical altermagnetic material. However, several reports have recently questioned its intrinsic magnetic ordering, leading to conflicting findings, especially in thin film heterostructures pointing to…
Based on recently synthesized Ni3C12S12 class 2D metal-organic frameworks, we predict electronic properties of M3C12S12 and M3C12O12, where M is Zn, Cd, Hg, Be, or Mg with no M orbital contributions to bands near Fermi level. For M3C12S12,…
Transition metal oxides show fascinating physical properties such as high temperature superconductivity, ferro- and antiferromagnetism, ferroelectricity or even multiferroicity. The enormous progress in oxide thin film technology allows us…
Two-dimensional ferromagnetic (2D FM) half-metal holds great potential for quantum magnetoelectronics and spintronic devices. Here, using density functional calculations and magnetic pictures, we study the electronic structure and magnetic…
Altermagnets represent a promising class of magnetic materials owing to their distinctive spin-split band structures in the absence of net magnetization. Here, we present a first-principles investigation of altermagnetism in magnetically…
Considering the similarity of the real-space configurations for the opposite spin sublattices in both antiferromagnets (AFM) and altermagnets (AM), the relationship between them should be profound. In this work, we demonstrate that AFM and…
While isovalent doping of GaAs (e.g. by In) leads to a repulsion between the solute atoms, two Cr, Mn, or Fe atoms in GaAs are found to have lower energy than the well-separated pair, and hence attract each other. The strong bonding…
We present a rational approach to the design of half-metallic heterostructures which allows the design of an infinite number of half-metallic heterostructures. The wide range of materials that can be made half-metallic using our approach…
Searching for novel antiferromagnetic materials with large magnetotransport response is highly demanded for constructing future spintronic devices with high stability, fast switching speed, and high density. Here we report a colossal…
We investigate the role of transition metal atoms of group V-b (V, Nb, and Ta) and VI-b (Cr, Mo, and W) as n- or p-type dopants in anatase TiO2 using thermodynamic principles and density functional theory with the Heyd-Scuseria-Ernzerhof…
Transition-metal oxide films, demonstrating the effects of both threshold and nonvolatile memory resistive switching, have been recently proposed as candidate materials for storage-class memory. In this work we describe some experimental…
The potential applications of dilute magnetic oxides (DMOs) in magneto-optic and spintronic devices have attracted significant attention, although understanding their magnetic behavior is complex due to intricate interactions of intrinsic…
Transition metal dichalcogenides XTe$_{2}$ (X=Mo,W) have been shown to be second-order topological insulators based on first-principles calculations, while topological hinge states have been shown to emerge based on the associated…
Altermagnet-based heterojunctions have demonstrated magnetoresistive effects in experiments, however, a predictive theoretical model for non-ferromagnetic structures has remained elusive. In this work, we develop a tunneling-based…
As the bulk single-crystal MoN2/ReN2 with a layered structure was successfully synthesized in experiment, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth-metal (Rem) elements…
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…
Strong anomalies of the thermal expansion coefficients at the magnetic and ferroelectric transitions have been detected in multiferroic $RMn_2O_5$. Their correlation with anomalies of the specific heat and the dielectric constant is…