相关论文: High-energy nitrogen rings stabilized by superatom…
The phase diagram and stability limits of diatomic solid nitrogen have been explored in a wide pressure--temperature range by several optical spectroscopic techniques. A newly characterized narrow-gap semiconducting phase $\eta$ has been…
We present electronic structure calculations on layered nickelate oxyfluorides derived from the Ruddlesden-Popper arisotype structure in search of unidentified materials that may host nickelate superconductivity. By performing anion…
At high pressure, the typical behavior of elements dictated by the periodic table - including oxidation numbers, stoichiometries in compounds, and reactivity, to name but a few - is altered dramatically. As pressure is applied, the…
The properties of two molecular-based magnetic helices, composed of 3$d$ metal Co and Mn ions bridged by Nitronyl Nitroxide radicals, are investigated by density functional calculations. Their peculiar and distinctive magnetic behavior is…
Nitrogen represents an archetypal example of material exhibiting a pressure driven transformation from molecular to polymeric state. Detailed investigations of such transformations are challenging because of a large kinetic barrier between…
The integration of NMR and high pressure technique brings unique opportunities to study electronic, structural and dynamical properties under extreme conditions. Despite a great degree of success has been achieved using coil-based schemes,…
We present a scheme of positioning a single electron spin with sub-nanometer resolution through multiple nitrogen-vacancy centers in diamond. With unwanted noise suppressed by dynamical decoupling, the spin coherence of each center develops…
Nature inspired neuromorphic architectures are being explored as an alternative to imminent limitations of conventional complementary metal-oxide semiconductor (CMOS) architectures. Utilization of such architectures for practical…
Isolated nuclear spins offer a promising building block for quantum information processing systems, but their weak interactions often impede preparation, control, and detection. Hyperfine coupling to a proximal electronic spin can enhance…
We have performed first-principles evolutionary searches for all stable titanium nitrides and have found, in addition to the well-known rocksalt-type TiN, new ground states Ti$_3$N$_2$, Ti$_4$N$_3$, Ti$_6$N$_5$ at atmospheric pressure, and…
Topological properties of quantum systems are one of the most intriguing emerging phenomena in condensed matter physics. A crucial property of topological systems is the symmetry-protected robustness towards local noise. Experiments have…
Because of its novel physical properties, two-dimensional materials have attracted great attention. From first-principle calculations and vibration frequenceis analysis, we predict a new family of two-dimensional materials based on the idea…
Employing ab initio calculations, we discuss chemical, mechanical, and dynamical stability of MoN-TaN solid solutions together with cubic-like MoN/TaN superlattices, as another materials design concept. Hexagonal-type structures based on…
Quantum spin rings represent an intriguing platform for studying unconventional magnetic order and exotic quantum phases, and they are also promising materials for emerging quantum technologies. Conventional spin systems consist of a set of…
Molecular dynamics simulations and density functional theory calculations have been used to demonstrate the possibility of preserving high spin states of the magnetic cores within Ni-based core-shell bimetallic nanoalloys over a wide range…
We study the stability and structure of self-assembled atomic chains on Si(111) induced by monovalent, divalent and trivalent adsorbates, using first-principles total-energy calculations and scanning tunneling microscopy. We find that only…
Catalyst-free vertically aligned graphene nanoflakes possessing a large amount of high density edge planes were functionalized using nitrogen species in a low energy N+ ion bombardment process to achieve pyridinic, cyanide and nitrogen…
We study using first-principles calculations the energetics, structural and electronic properties of nitrogen incorporation in SiO2. We consider NO, NH, N2 and atomic N as the nitriding species interacting with a Si-Si bond of an otherwise…
We present a novel comprehensive first-principles theoretical study of the electronic properties and relative stabilities of edge-oxidized zigzag graphene nanoribbons. The oxidation schemes considered include hydroxyl, carboxyl, ether, and…
Here we report the extraordinary electrochemical energy storage capability of NiMoO4@NiMoO4 homogeneous hierarchical nanosheet-on-nanowire-arrays (SOWAs) synthesized on nickel substrate by a two-stage hydrothermal process. Comparatively…