Related papers: Magnetism without magnetic impurities in oxides Zr…
We present an ab initio study of pure and doped TiO2 in the rutile and anatase phases. The main purpose of this work is to determine the role played by different defects and different crystal structures in the appearance of magnetic order.…
We have investigated the role of transition metal impurities and oxygen vacancies in the formation of ferromagnetism in Co-doped TiO2 using LSDA+U approach which takes into account strong on-cite Coulomb correlations for electronic…
Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the…
It is shown that substitution of C or N for O recently proposed as a way to create ferromagnetism in otherwise nonmagnetic oxide insulators is curtailed by formation of impurity pairs, and the resultant C2 spin=1 dimers as well as the…
A new route to $d^0$ magnetism is established with help of the first principles methods. Non-magnetic interstitial impurities from group 14 in the periodic table are found to induce $p$-orbital magnetism in polycrystalline PbO-type…
Magnetic 3d-ions doped into wide-gap oxides show signatures of room temperature ferromagnetism, although their concentration is two orders of magnitude smaller than that in conventional magnets. The prototype of these exceptional materials…
Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…
In this paper we show that ferromagnetism can be induced in pure TiO2 single crystals by oxygen ion irradiation. By combining x-ray diffraction, Raman-scattering, and electron spin resonance spectroscopy, a defect complex, \emph{i.e.}…
A novel magnetic class blending ferromagnetism and antiferromagnetism, termed altermagnetism, has gained significant attention for its staggered order in coordinate and momentum spaces, time-reversal symmetry-breaking phenomena, and…
We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…
We propose a new model for impurity center formed by a cathion substitute for Cu, like Zn, in CuO_{2} planes. Its main effect on superconducting electrons is due to the non-zero exchange field on O sites, neighbors to the (non-magnetic)…
In this work we study the electronic structure and magnetism of a TiO2 film grown on another non-magnetic oxide such as a LaAlO3 (001) substrate, concentrating on the role played by structural relaxation and oxygen vacancies. Using Density…
We performed first-principles calculations to investigate the possible magnetism induced by the different concentrations of non-magnetic impurities and vacancies in BN sheet. The atoms of Be, B, C, N, O, Al and Si are used to replace either…
First-principles calculations to study the electronic and magnetic properties of bulk, oxygen-deficient SrTiO$_3$ (STO) under different doping conditions and densities have been conducted. The appearance of magnetism in oxygen-deficient STO…
Magnetic order at room temperature induced by atomic lattice defects, like vacancies, interstitials or pairs of them, has been observed in a large number of different nonmagnetic hosts, such as pure graphite, oxides and silicon-based…
Magnetic properties of Re substituting for the divalent Zn ions and impurity pairs in wurtzite and zinc blende ZnO are analyzed by employing the Generalized Gradient Approximation with the +U corrections. The +U term applied to d(Zn), p(O),…
Density functional theory calculations indicate that the incorporation of V into Ti lattice positions of rutile TiO2 leads to magnetic V4+ species, but the extension and sign of the coupling between dopant moments confirm that ferromagnetic…
We study the magnetic and electronic properties of defects in SnO$_{2}$ using pseudopotential and all electron methods. Our calculations show that bulk SnO$_{2}$ is non-magnetic, but it shows magnetism with a magnetic moment around 4.00…
Fine powders of micron- and submicron-sized particles of undoped Cu2O semiconductor, with three different sizes and morphologies have been synthesized by different chemical processes. These samples include nanospheres 200 nm in diameter,…
Correlated band theory is employed to investigate the magnetic and electronic properties of different arrangements of oxygen di- and tri-vacancy clusters in SrTiO$_3$. Hole and electron doping of oxygen deficient SrTiO$_3$ yields various…