相关论文: First-Principles Studies of the Atomic, Electronic…

Double barrier heterostructures are model systems for the study of electron tunneling and discrete energy levels in a quantum well (QW). Until now resonant tunneling phenomena in metallicQW have been observed for limited thicknesses (1-2…

Monolayer films of transition metal dichalcogenides (in particular, MoS2, MoSe2, WS2, and WSe2) can be considered as ideal systems for the studies of high-temperature electron-hole liquids. The quasi-two-dimensional nature of electrons and…

Metal carbides, nitrides, or carbonitrides of early transition metals, better known as MXenes, possess notable structural, electrical, and magnetic properties. Analyzing electronic structures by calculating structural stability, band…

A magnetic tunnel junction Fe3O4/MgO/Fe with (001) layer orientation is considered. The junction magnetic energy is analyzed as a function of the angle between the layer magnetization vectors under various magnetic fields. The tunnel…

The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…

Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…

We introduce a new class of spintronics devices in which a spin-valve like effect results from strong spin-orbit coupling in a single ferromagnetic layer rather than from injection and detection of a spin-polarized current by two coupled…

In this work we have employed density-functional theory with hybrid functionals to investigate the atomic and electronic structure of bare and hydrogenated Mn doped ZnO nanowires with small diameter. We determine changes in magnetic and…

We have studied the magnetoresistance (TMR) of tunnel junctions with electrodes of La2/3Sr1/3MnO3 and we show how the variation of the conductance and TMR with the bias voltage can be exploited to obtain a precise information on the spin…

We report on the first integration of an antiferromagnetic Heusler compound acting as a pinning layer into magnetic tunneling junctions. The antiferromagnet Ru$_2$MnGe is used to pin the magnetization direction of a ferromagnetic Fe layer…

Tunneling spectroscopy measurements of single tunnel junctions formed between multiwalled carbon nanotubes (MWNTs) and a normal metal are reported. Intrinsic Coulomb interactions in the MWNTs give rise to a strong zero-bias suppression of a…

Molecular dynamics simulations combined with periodic electronic structure calculations are performed to decipher structural, thermodynamical and dynamical properties of the interfaced vs. confined water adsorbed in hexagonal 1D channels of…

Utilizing Co/Al$_2$O$_3$/Co magnetic tunnel junctions (MTJs) with Co electrodes of different crystalline phases, a clear relationship between electrode structure and junction transport properties is presented. For junctions with one…

The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C6N6) with embedded Mn atom (Mn-C6N6) is investigated under the influence of external environment using density functional theory. Our results show that…

Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…

Manganese-based MXenes are promising two-dimensional materials due to the broad palette of their magnetic phases and the possibility of experimental preparation because the corresponding MAX phase was already prepared. Here, we…

We present a theoretical study of momentum-resolved tunneling between parallel two-dimensional conductors whose charge carriers have a (pseudo-)spin-1/2 degree of freedom that is strongly coupled to their linear orbital momentum. Specific…

Realistic oxide materials are often semiconductors, in particular at elevated temperatures, and their surfaces contain undercoordiated atoms at structural defects such as steps and corners. Using hybrid density-functional theory and ab…

Two-dimensional Cr2N MXene as well as the surface-passivated Cr2NF2, Cr2N(OH)2 and Cr2NO2 are investigated by using density functional theory. The Cr2N is an anti-ferromagnetic metal. The F atom or OH group-passivation does not change the…

The $\alpha$ polymorph of V$_2$O$_5$ is one of the few known cathodes capable of reversibly intercalating multivalent ions such as Mg, Ca, Zn and Al, but suffers from sluggish diffusion kinetics. The role of H$_2$O within the electrolyte…