Materials Literature
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The investigation of the roles of bonds and phases in catalysis is of great significance for designing novel catalysts and proposing mechanisms. Hindered by the lack of comparable catalyst samples, the influence of bonds and phases on the instantaneous reaction between ozone and MnO2 is still unknown. In this paper, α…
The calculations presented here reveal that an electron probe carrying orbital angular momentum is just a particular case of a wider class of electron beams that can be used to measure electron magnetic circular dichroism (EMCD) with atomic resolution. It is possible to obtain an EMCD signal with atomic resolution by…
The structural, electronic and vibrational properties of atomic wires composed of the early alkali metals lithium and sodium are studied using density functional perturbation theory. The s-like electronic states near the Fermi level couple very weakly to longitudinal acoustic phonons and not at all to the transverse a…
The magnetic and magnetotransport properties of single crystalline La1-x-yPryCaxMnO3 (x=0.42, y=0.40) thin films (~140 nm) deposited on (110) oriented LaAlO3 and SrTiO3 substrates exhibit a crossover from the high temperature antiferromagnetic-charge ordered insulator (AFM-COI) phase (T>TN) to strain glass (T
Topological insulators are of interest for many applications in electronics and optoelectronics, but harnessing their unique properties requires detailed understanding and control of charge injection at electrical contacts. Here we present large-scale ab initio calculations of the electronic properties of Au, Ni, Pt,…
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We present a study of $\ensuremath{\delta}$ doping at the ${\mathrm{LaTiO}}_{3}/{\mathrm{SrTiO}}_{3}$ interface with isostructural antiferromagnetic perovskite ${\mathrm{LaCrO}}_{3}$ that dramatically alters the properties of the two-dimensional electron gas at the interface. The effects include a reduction in sheet-c…
The polymer-grafted magnetic composite particles have been synthesized and developed to harvest oil by use of their speical wettability. Different from gravity-driven oil-water separation, the prepared polymer brushes-grafted magnetic composite particles can act as solid-stabilizers that diffuse to the oil-water inter…
Graphene is known for high thermal and electrical conductivities. In the preparation of neat carbon materials based on graphene, a common approach has been the use of well-exfoliated graphene oxides (GOs) as the precursor, followed by conversion to reduced GOs (rGOs). However, rGOs are more suitable for the targeted h…
Charge trapping layers are formed from different metallic nanocrystals in MoS2 -based nanocrystal floating gate memory cells in a process compatible with existing fabrication technologies. The memory cells with Au nanocrystals exhibit impressive performance with a large memory window of 10 V, a high program/erase rati…
Molecular dynamics simulations are performed to investigate the buckling of single-layer MoS2 under uniaxial compression. The strain rate is found to have an important effect on the critical buckling strain, where higher strain rate leads to larger critical strain. The critical strain is almost temperature-independent…
We report the study of interactions between cavity photons and paramagnetic Cr$^{3+}$ spins in a ruby (Cr$^{3+}$:Al$_2$O$_3$) Whispering Gallery mode (WGM) resonator. Examining the system at microwave frequencies and millikelvin temperatures, spin-photon couplings up to 610 MHz or about 5% of photon energy are observe…
${\mathrm{EuTiO}}_{3}$, which is a G-type antiferromagnet below ${T}_{\mathrm{N}}=5.5$ K, has some fascinating properties at high temperatures, suggesting that macroscopically hidden dynamically fluctuating weak magnetism exists at high temperatures. This conjecture is substantiated by magnetic field dependent magneti…
Hexagonal ferrites ( h - RFeO3, R = Y , Dy - Lu ) have recently been identified as a new family of multiferroic complex oxides. The coexisting spontaneous electric and magnetic polarizations make h - RFeO3rare-case ferroelectric ferromagnets at low temperature. Plus the room-temperature multiferroicity and the predict…
We have developed the quasiparticle self-consistent GW (QSGW) method based on a recently developed mixed basis all-electron full-potential method (the PMT method), which uses the augmented plane waves (APWs) and the highly localized muffin-tin orbitals (MTOs) simultaneously. We call this PMT-QSGW. Because of the two k…
Magnetic and magnetotransport properties of oriented polycrystalline Pr0.58Ca0.42MnO3 thin films prepared in flowing oxygen and air ambient has been investigated. The magnetic ground state of both the films is a frozen cluster glass. In the air annealed film charge order (CO) is quenched and ferromagnetic (FM) transit…
Atomic Layer Deposition (ALD) is a promising technique for producing Josephson junctions (JJs) with lower defect densities for qubit applications. A key problem with using ALD for JJs is the interfacial layer (IL) that develops underneath the tunnel barrier. An IL up to 2 nm forms between ALD Al2O3 and Al. However, th…
The formation of a Schottky barrier at the interface between a metal and hexagonal boron nitride $(h\ensuremath{-}\mathrm{BN})$ is studied using density functional theory. For metals whose work functions range from 4.2 to 6.0 eV, we find Schottky barrier heights for holes between 1.2 and 2.3 eV. A central role in dete…
Density functional theory computations were performed to investigate the stabilities and magnetic and electronic properties of VSe 2 bulk, few-layers, monolayer, and its derived nanoribbons (NRs) and nanotubes in both T and H phases. All these materials are ferromagnetic, but exhibit versatile electronic properties. T…
This work presents an original approach to create holograms based on the optical scattering of plasmonic nanoparticles. By analogy to the diffraction produced by the scattering of atoms in X-ray crystallography, we show that plasmonic nanoparticles can produce a wave-front reconstruction when they are sampled on a dif…