Materials Literature
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Since the rapid development of theoretical progress on the two-dimensional graphyne nanoribbons and nanojunctions, here we investigate the electronic band structures and transport properties for the junctions based on armchair-edged γ-graphyne nanoribbons (AγGYNRs) with asymmetrically nitrogen (N)-substituting in the…
This work reports on a novel controlled nanocomposite fabrication technique which is applicable for material design via a micro- and nano-assembly method. The principle is based on the use of electrostatic adsorption of the surface charge-modified particles via layer-by-layer assembly. The polarity and the zeta potent…
Prussian blue analogues (PBAs) are a broad and important family of microporous inorganic solids, famous for their gas storage, metal-ion immobilisation, proton conduction, and stimuli-dependent magnetic, electronic and optical properties. The family also includes the widely-used double-metal cyanide (DMC) catalysts an…
Atomic-scale investigations of metal oxide surfaces exposed to aqueous environments are vital to understand degradation phenomena (e.g. dissolution and corrosion) as well as the performance of these materials in applications. Here, we utilize a new experimental setup for the UHV-compatible dosing of liquids to explore…
The lattice mismatch between AlGaN and AlN substrates limits the design and efficiency of UV LEDs, but it can be mitigated by the co-incorporation of boron. We employ hybrid density functional theory to investigate the thermodynamic, structural, and electronic properties of BAlGaN alloys. We show that BAlGaN can latti…
We propose a computationally efficient approach to the nonadiabatic time-dependent density functional theory (TDDFT) which is based on a representation of the frequency-dependent exchange correlation kernel as a response of a set of damped oscillators. The requirements to computational resources needed to implement ou…
Although charge density waves (CDWs) are omnipresent in cuprate high-temperature superconductors, they occur at significantly different wavevectors, confounding efforts to understand their formation mechanism. Here, we use resonant inelastic x-ray scattering to investigate the doping- and temperature-dependent CDW evo…
Theoretically, coupling of phonons with quasiparticles in the Landau levels (LLs) of graphene was predicted to generate a new sequence of discrete states in the density of states, i.e., phonon peaks. However, it was believed that these phonon peaks are extremely weak due to weak electron-phonon coupling in graphene. H…
A number of quantum Hall isospin ferromagnetic (QHIFM) states have been predicted in the ``relativistic'' zero Landau level (LL) of the graphene monolayer. However, identification of these high-field broken-symmetry states has mostly relied on macroscopic transport techniques, which lack spatial resolution. Here, we d…
The authors reveal an intimate relationship between intrinsic impurities and Fermi surface topology as a previously overlooked degree of freedom for understanding the emergence of complex electronic landscapes in the prominent transition metal dichalcogenide 1$T$-TiSe${}_{2}$. They find a fundamental tendency towards…
Electrides, with their excess electrons distributed in crystal cavities playing the role of anions, exhibit a variety of unique properties which make these materials desirable for many applications in catalysis, nonlinear optics and electron emission. While the first electride was discovered almost four decades ago, o…
Accurate pattern center determination has long been a challenge for the electron backscatter diffraction (EBSD) community and is becoming critically accuracy-limiting for more recent advanced EBSD techniques. Here, we study the parameter landscape over which a pattern center must be fitted in quantitative detail and r…
Spin-based electronics has evolved into a major field of research that broadly encompasses different classes of materials, magnetic systems, and devices. This review describes recent advances in spintronics that have the potential to impact key areas of information technology and microelectronics. We identify four mai…
Finding suitable p-type dopants, as well as reliable doping and characterization methods for the emerging wide bandgap semiconductor $β$-$Ga_2O_3$ could strongly influence and contribute to the development of the next generation of power electronic. In this work, we combine easily accessible ion implantation, diffusio…
Theoretical calculations of sound-wave velocities of materials at extreme conditions are of great importance to various fields, in particular geophysics. For example, the seismic data on sound-wave propagation through the solid iron-rich Earth's inner core have been the main source for elucidating its properties and b…
Detailed high pressure Resonance Raman ($RR$) Spectroscopy and X-ray diffraction ($XRD$) studies are carried out on 3-4 layered $MoSe_2$ obtained by liquid exfoliation. Analysis of ambient $XRD$ pattern and $RR$ spectra indicate the presence of a triclinic phase along with its parent hexagonal phase. Pressure evolutio…
Various ${\mathrm{Co}}_{2}$-based Heusler compounds are predicted to be half-metallic ferromagnets with Weyl points. These systems with lack of time inversion symmetry possess a momentum space Berry curvature that can introduce exotic transport properties. The present study, on epitaxially grown ${\mathrm{Co}}_{2}\mat…
Two-dimensional (2D) materials are strongly affected by the dielectric environment, including substrates, making it an important factor in designing materials for quantum and electronic technologies. Yet, first-principles evaluations of charged defect energetics in 2D materials typically do not include substrates due…
Using molecular dynamics simulation, we study the plastic zone created during nanoindentation of a large CuZr glass system. The plastic zone consists of a core region, in which virtually every atom undergoes plastic rearrangement, and a tail, where the density distribution of the plastically active atoms decays to zer…
Predicting the outcome of a chemical reaction using efficient computational models can be used to develop high-throughput screening techniques. This can significantly reduce the number of experiments needed to be performed in a huge search space, which saves time, effort and expense. Recently, machine learning methods…