Related papers: Defects-driven magnetism in bulk $\alpha$-Li$ _{3}…
We perform a theoretical study of the magnetism induced in transition metal dioxides ZrO2 and TiO2 by substitution of the cation by a vacancy or an impurity from the groups 1A or 2A of the periodic table, where the impurity is either K or…
Using density functional theory we show that the interaction between two Mn atoms can be tuned from anti-ferromagnetic (AFM) to ferromagnetic (FM) state by creating charge disproportion between the two on a 2D surface. The non-metallic…
We report large magnetoresistance (MR) and Shubnikov-de Haas (SdH) oscillations in single crystals of magnetically (M= Ni and Fe) doped M$_x$Bi$_{0.97-x}$Sb$_{0.03}$ ($x=$ 0, 0.02) topological insulators. The R$\bar{3}$m symmetry and phase…
While ferromagnetism at relatively high temperatures is seen in diluted magnetic semiconductors such as Ga_(1-x)Mn_(x)As, doped semiconductors without magnetic ions have not shown evidence for ferromagnetism. Using a generalized disordered…
Our experimental (neutron diffraction, M\"ossbauer spectroscopy, magnetic susceptibility, specific heat) and numerical studies on the evolution of short- and long-range magnetic order in $\gamma_{\rm II}$-Li\(_2\)FeSiO\(_4\) suggest a…
The effect of different surface defects on the atomic and electronic structures of cubic $\beta$-SiC(110) surface are studied by means of a first principles calculation based on Density Functional Theory using the SIESTA code. In the…
Magnetisms in $p$-type monolayer GaX (X=S,Se) is investigated by performing density-functional calculations. Due to the large density of states near the valence band edge, these monolayer semiconductors are ferromagnetic within a small…
Ni-Mn-Ga is interesting as a prototype of a magnetic shape-memory alloy showing large magnetic field induced strains. We present here results for the magnetic ordering of Mn-rich Ni-Mn-Ga alloys based on both experiments and theory.…
The electronic structure of Li-doped Ni$_{1-x}$Fe$_x$O has been investigated using photoemission spectroscopy (PES) and x-ray absorption spectroscopy (XAS). The Ni $2p$ core-level PES and XAS spectra were not changed by Li doping. In…
We report the magnetic and magnetotransport properties of the layered CaAl$_2$Si$_2$-type diluted magnetic semiconductor (Ba$_{1-x}$K$_x$)(Cd$_{1-y}$Mn$_y$)$_2$As$_2$ over a broad Mn (spin) substitution range of $0.05 \le y \le 0.5$. K…
Nitrogen vacancy doped SmN$_{1-\delta}$ is a semiconductor which lies in the intermediary between insulating-ferromagnetic SmN and metallic-anti-ferromagnetic Sm. The dopant electrons resulting from nitrogen vacancies have recently been…
Next-generation spintronic devices will benefit from low-dimensionality, ferromagnetism, and half-metallicity, possibly controlled by electric fields. We find these technologically-appealing features to be combined with an exotic…
Using magnetization measurements, we show that point defects in graphene - fluorine adatoms and irradiation defects (vacancies) - carry magnetic moments with spin 1/2. Both types of defects lead to notable paramagnetism but no magnetic…
Landau Fermi liquid theory, with its pivotal assertion that electrons in metals can be simply understood as independent particles with effective masses replacing the free electron mass, has been astonishingly successful. This is true…
Half-metallic antiferromagnets are the ideal materials for spintronic applications since their zero magnetization leads to lower stray fields and thus tiny energy losses. Starting from the Mn$_2$VAl and Mn$_2$VSi alloys we substitute Co or…
Using first-principles method within the framework of the density functional theory, we study the influence of native point defect on the structural and electronic properties of Bi$_2$Se$_3$. Se vacancy in Bi$_2$Se$_3$ is a double donor,…
We report here our study on SiC doped with transition metals using first principle density functional theory calculations. We have considered cubic SiC with 3d transition metals as substitutional impurities for Si and C site separately.…
We report a comprehensive first-principles study of the thermodynamics and transport of intrinsic point defects in layered oxide cathode materials LiMO$_2$ (M=Co, Ni), using density-functional theory and the Heyd-Scuseria-Ernzerhof screened…
We studied the electronic properties of beta-platinum dioxide ({\beta}-PtO2), a catalytic material, based on density functional theory. Using the GGA+U method which reproduces the GW band structures and the experimental structural…
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…