Materials Literature
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Li-ion batteries are crucial components for progress in mobile communications and transport technologies. However, Li-ion batteries suffer from strong self-heating, which limits their life-time and creates reliability and environmental problems. Here we show that thermal management and the reliability of Li-ion batter…
Unfolding the band structure of a supercell to a normal cell enables us to investigate how symmetry breakers such as surfaces and impurities perturb the band structure of the normal cell. We generalize the unfolding method, originally developed based on Wannier functions, to the linear combination of atomic orbitals (…
Spin orientation of photoexcited carriers and their energy relaxation is investigated in bulk Ge by studying spin-polarized recombination across the direct band gap. The control over parameters such as doping and lattice temperature is shown to yield high polarization degree, namely larger than 40%, as well as a fine-…
We study the effect of uniaxial pressure on the magnetic hysteresis loops of the single-molecule magnet Mn_{12}-Ac. We find that the application of pressure along the easy axis increases the fields at which quantum tunneling of magnetization occurs. The observations are attributed to an increase in the molecule's magn…
We report the detailed electronic structure of a hole-doped delafossite oxide CuCr${}_{1\ensuremath{-}x}$Mg${}_{x}$O${}_{2}$ ($0\ensuremath{\le}x\ensuremath{\le}0.03$) studied by photoemission spectroscopy (PES), soft x-ray absorption spectroscopy (XAS), and band-structure calculations within the local-density approxi…
The fabrication of high-quality thin superconducting films is essential for single-photon detectors. Their device performance is crucially affected by their material parameters, thus requiring reliable and nondestructive characterization methods after the fabrication and patterning processes. Important material parame…
In this Letter, we find by means of first-principles calculations a new physical mechanism to generate a two-dimensional electron gas, namely, the breaking of charge ordering at the surface of a charge-ordered semiconductor due to the incomplete oxygen environment of the surface ions. The emergence of the 2D gas is in…
The performance of advanced magnetic tunnel junctions built of ferromagnetic (FM) electrodes and MgO as an insulating barrier depends decisively on the properties of the FM/insulator interface. Here we investigate interface formation between the Co-based Heusler compound ${\mathrm{Co}}_{2}\mathrm{MnSi}$ (CMS) and MgO…
We report a first-principles study of the electronic structure of functionalized graphene nanoribbon (aGNRs-f) by an organic functional group (CH 2 C 6 H 5 ) and find that CH 2 C 6 H 5 functionalized group does not produce any electronic states in the gap and the band gap is direct. By changing both the density of the…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible acceptor among several candidates for p-type doping by computing the formation and ion…
We clarify some misunderstandings on the time-dependent current density functional theory for open quantum systems we have recently introduced [M. Di Ventra and R. D'Agosta, Phys. Rev. Lett. {\bf 98}, 226403 (2007)]. We also show that some of the recent formulations attempting to improve on this theory suffer from som…
Based on first principles calculations, we predict semihydrogenated graphitic BN (sh-BN) sheet is a potential metal-free visible-light driven photocatalyst for water splitting. The ground state of sh-BN is a strip-like antiferromagnetic semiconductor with a band gap suitable for visible-light absorption. The redox pot…
Epoxy resin nanocomposites reinforced with silica nanoparticles have been prepared at different nanoparticle loading levels. The surface functionality of the silica nanoparticles is manipulated by the phosphoric acid (H 3 PO 4 )-doped conductive polyaniline (PANI) via a surface initiated polymerization (SIP) method. T…
We present first-principles calculations of the quasiparticle band structures of four isostructural semiconducting metal chalcogenides ${A}_{2}{B}_{3}$ (with $A$ = Sb, Bi and $B$ = S, Se) of the stibnite family within the ${G}_{0}{W}_{0}$ approach. We perform extensive convergence tests and identify a sensitivity of t…
Two types of Class F fly ash with 4.6% and 7.8% loss on ignition were used for an experimental investigation dealing with concrete incorporating very high volumes of Class F fly ash (HVFA). A rational mix design method was developed for concrete with 20–80% fly ash replacement for cement. Tests were performed for fres…
We employ ab-initio electronic structure calculations to study 60 LiMgPdSn-type (also known as LiMgPdSb-type) quaternary Heusler compounds. All compounds obey the Slater-Pauling rule with diverse electronic and magnetic properties. 41 compounds are found to be half-metals, 8 spin-gapless semiconductors, and 9 semicond…
Small-angle X-ray scattering (SAXS) measurements of proteins in solution are becoming increasingly popular with biochemists and structural biologists owing to the presence of dedicated high-throughput beamlines at synchrotron sources. As part of the ESRF Upgrade program a dedicated instrument for performing SAXS from…
The remarkable progress of nanotechnology and its application in biomedicine have greatly expanded the ranges and types of biomaterials from traditional organic material-based nanoparticles (NPs) to inorganic biomaterials or organic/inorganic hybrid nanocomposites due to the unprecedented advantages of the engineered…
van der Waals heterostructures constitute a new class of artificial materials formed by stacking atomically thin planar crystals. We demonstrated band structure engineering in a van der Waals heterostructure composed of a monolayer graphene flake coupled to a rotationally aligned hexagonal boron nitride substrate. The…
Polarization is one of the basic properties of electromagnetic waves conveying valuable information in signal transmission and sensitive measurements. Conventional methods for advanced polarization control impose demanding requirements on material properties and attain only limited performance. We demonstrated ultrath…