相关论文: First-Principles Studies of the Atomic, Electronic…
Usually the ions of a particular element in solids are in positive or negative oxidation states, depending upon the chemical environment. It is highly unusual for an atom having both positive as well as negative oxidation states…
The engineered spin structures recently built and measured in scanning tunneling microscope experiments are calculated using density functional theory. By determining the precise local structure around the surface impurities, we find the Mn…
We demonstrate efficient spin-polarized tunneling between a ferromagnetic metal and a ferromagnetic semiconductor with highly mismatched conductivities. This is indicated by a large tunneling magnetoresistance (up to 30%) at low…
We investigate the electronic properties of heterostructures based on ultrathin hexagonal boron nitride (h-BN) crystalline layers sandwiched between two layers of graphene as well as other conducting materials (graphite, gold). The tunnel…
We employ {\it{ab-initio}} calculations to investigate the charge density waves in single-layer NbSe$_2$, and we explore how they are affected by transition metal atoms. Our calculations reproduce the observed orthorhombic phase in…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
We investigated the crystal and magnetic structures of the spin-1/2 frustrated antiferromagnet Cu3Mo2O9 in which the spin system consists of antiferromagnetic chains and dimers. The space group at room temperature has been reported to be…
The structural and magnetic properties of BaMn2Si2O7 have been investigated. The magnetic susceptibility and specific heat, measured using single crystals, suggest that the quasi-one-dimensional magnetism originating from the loosely…
Electronic structure of strongly correlated transition metal oxides (TMOs) is a complex phenomenon due to competing interaction among the charge, spin, orbital and lattice degrees of freedom. Often individual compounds are examined to…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
The growing family of two-dimensional (2D) materials that are now available can be used to assemble van der Waals heterostructures with a wide range of properties. Of particular interest are tunnelling heterostructures, which have been used…
In order to assist the search of new superconductors in iron selenide materials by intercalation, we calculate the crystal and electronic structures of MgOFeSe using the first-principles density functional theory. MgOFeSe is isotructural to…
NbTe2 crystal is quasi-2D layered semimetal with charge density wave ground state showing a distorted-1T structure at room temperature. Here we report the anisotropic magneto-transport properties of NbTe2. An anomalous linear…
We have used a scanning tunneling microscope to demonstrate that a single CuO_2 plane can form a stable and atomically ordered layer at the surface of Bi_2Sr_2CaCu_2O_{8+delta}. In contrast to previous studies on high-T_c surfaces, the…
Through Bayesian optimization and the least absolute shrinkage and selection operator (LASSO) technique combined with first-principles calculations, we investigated the tunnel magnetoresistance (TMR) effect of…
The ``14-1-11'' phase compounds based on magnetic Mn ions and typified by Ca14MnBi11 and Ba14MnBi11 show unusual magnetic behavior, but the large number (104) of atoms in the primitive cell has precluded any previous full electronic…
We assess the potential of the ferrimagnetic spinel ferrites CoFe2O4 and NiFe2O4 to act as spin filtering barriers in magnetic tunnel junctions. Our study is based on the electronic structure calculated by means of first-principles density…
For a long time a crystal structure of high-pressure epsilon-phase of solid oxygen was a mistery. Basing on the results of recent experiments that have solved this riddle we show that the magnetic and crystal structure of epsilon-phase can…
Ba4NbMn3O12 is reported, synthesized by a solid state method in air. The crystal structure, determined by performing refinements on room temperature powder X-ray diffraction data by the Rietveld method, consists of Mn3O12 trimers in the…
Magneto-transport properties in closed and open loop structures are carefully reviewed within a tight-binding formalism. A novel mesoscopic phenomenon where a non-vanishing current is observed in a conducting loop upon the application of an…