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

The nature of metal silane sigma-bond interaction has been investigated in several key systems by a range of experimental and computational techniques. The structure of [Cp'Mn(CO)2(eta2-HSiHPh2)] 1 has been determined by single crystal…

Chromium dioxide (CrO2) offers a rare example of metallic ferromagnetism among stoichiometric transition-metal oxides. What makes it even more remarkable is the half-metallic electronic structure. Today, CrO2 is widely used in…

Mn3TeO6 (MTO) has been experimentally found to adopt a P21/n structure under high pressure, which exhibits a significantly smaller band gap compared to the atmospheric R-3 phase. In this study, we systematically investigate the magnetism,…

We report an investigation of the ferromagnetic semiconductor rare earth nitrides (RENs) for their potential for cryogenic-temperature electronics and spintronics application. We have indentified ohmic contacts suitable for the device…

Recent advances in tools for crystal structure analysis enabled us to describe a new phenomenon in structural chemistry, which, to this day, has remained hidden. Here we describe a crystal structure with an incommensurate compositional…

A stable polymorph of CrO$_2$ is predicted using PBE+U method. The porous material is isostructural with $\alpha-$MnO$_2$ making it the second transition metal oxide in sparse hollandite group of materials. However, unlike the…

Antiferromagnetic (AF) spintronics is merit on ultra-high operator speed and stability in the presence of magnetic field. To fully use the merit, the device should be pure rather than hybrid with ferromagnet or ferrimagnet. For the…

Structural and magnetic chiralities are found to coexist in a small group of materials in which they produce intriguing phenomenologies such as the recently discovered skyrmion phases. Here, we describe a previously unknown manifestation of…

We report on the modulation of tunneling resistance in MoS2 monolayers by nano-indentation using an atomic force microscope (AFM). The resistance between the conductive AFM tip and the bottom electrode separated by a monolayer MoS2 is…

We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…

We investigate the interplay of the electronic and structural transition in La$_{0.2}$Sr$_{0.8}$MnO$_{3}$. The transport and specific heat measurements exhibit unusual evolutions and signature of a first order phase transition around 265 K.…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

We have investigated the growth of antiferromagnetic Mn3N2(001) on MgO (001) by molecular beam epitaxy and scanning tunneling microscopy . The images show smooth terraces and atomic steps. On some of the terraces a unique and new…

Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…

Structural, magnetic, and dielectric properties of Sm$_2$CoMnO$_6$ have been studied. X-ray diffraction and Rietveld analysis show that the sample crystallizes in the monoclinic structure with \textit{P2$_1$/n} space group. Magnetic study…

This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…

We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…

Based on spin-density functional theory we calculate the electronic structure of a tunnel junction consisting of two magnetic Fe layers separated by an insulating vacuum barrier selfconsistently. For the conductance the Landauer formula is…

Density functional theory calculations demonstrate that rocksalt MgN is a magnetic material at the verge of half-metallicity, with an electronic structure robust against strong correlations and spin-orbit interaction. Furthermore the…

The electronic structures of the cubic and tetragonal $\mathrm{MnV}_2\mathrm{O}_4$ have been studied by using hybrid-exchange density functional theory. The computed electronic structure of the tetragonal phase shows an anti-ferro orbital…