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In correlated electron systems the metallic character of a material can be strongly suppressed near an integer concentration of conduction electrons as Coulomb interactions forbid the double occupancy of local atomic orbitals. While the…
Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic…
The negatively charged silicon vacancy [V$_\text{Si}(-)$] in silicon carbide (SiC) is a paramagnetic and optically active defect in hexagonal SiC. V$_\text{Si}(-)$ defect possesses $S = 3/2$ spin with long spin coherence time and can be…
The arguments supporting the existence of the intrinsic magnetism in carbon-based materials including pure graphene were analyzed critically together with the numerous experimental evidences denying the magnetism in these materials. The…
The microscopic origin of triplet superconductivity in Sr$_2$RuO$_4$ is discussed, paying attention to the role of Coulomb interaction, $U_{pp}$, at the O site. It is shown on the $d$-$p$ model that $U_{pp}$ induces a ferromagnetic exchange…
The theoretical framework, which is built from the first-principles results, is successfully developed for investigating emergent two-dimensional (2D) materials, as it is clearly illustrated by carbon substitution in silicene. Computer…
Room-temperature ferromagnetism is observed in (110) oriented ZnO films containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides, respectively.…
In this work we discuss the occurrence of ferromagnetism in transition-like metals. The metal is represented by two hybridized($V$) and shifted $(\epsilon_s$) bands one of which includes Hubbard correlation whereas the other is…
We theoretically investigate the influence of defect-induced long-range deformations in carbon nanotubes on their electronic transport properties. To this end we perform numerical ab-initio calculations using a density-functional-based…
We study electron transport in composite ferroelectrics --- materials consisting of metallic grains embedded in a ferroelectric matrix. Due to its complex tunable morphology the thermodynamic properties of these materials can be essentially…
Recent progress in understanding and controlling spintronic properties of (Ga,Mn)As and related compounds is contrasted to diverging experimental and theoretical results concerning the origin of high temperature ferromagnetism discovered in…
Transition metal (TM) defects in silicon carbide (SiC) are a promising platform in quantum technology, especially because some TM defects emit in the telecom band. We develop a theory for the interaction of an active electron in the…
Ferromagnetism, as one of the most valuable properties of materials, has attracted sustained and widespread interest in basic and applied research from ancient compasses to modern electronic devices. Traditionally, intrinsic ferromagnetism…
Proximity effect is used to generate effective topological superconductor by placing strong spin orbit interacting metals with superconducting materials, aiming to produce Majorana zero modes useful for topologically protected quantum…
The superconducting state of iron pnictides and chalcogenides exists at the border of antiferromagnetic order. Consequently, these materials could provide clues about the relationship between magnetism and unconventional superconductivity.…
Based on first principles calculations, this study reveals that magnetism in otherwise non-magnetic materials can originate from the partial occupation of antibonding states. Since the antibonding wavefunctions are spatially antisymmetric,…
Room-temperature ferromagnetism has been observed in the nanoparticles (7 - 30 nm dia) of nonmagnetic oxides such as CeO2, Al2O3, ZnO, In2O3 and SnO2. The saturated magnetic moments in CeO_2 and Al_2O_3 nanoparticles are comparable to those…
The electronic structure of the VAs compound in the zinc-blende structure is investigated using a combined density-functional and dynamical mean-field theory approach. Contrary to predictions of a ferromagnetic semiconducting ground state…
Recent theoretical studies of amorphous silicon [Y. Pan et al. Phys. Rev. Lett. 100 206403 (2008)] have revealed subtle but significant structural correlations in network topology: the tendency for short (long) bonds to be spatially…
Void defect is a possible origin of ferromagnetic like feature of pure carbon material. Applying density functional theory to void defect induced graphene nano ribbon (GNR), a detailed relationship between multiple spin state and structure…