Related papers: First-principles Study of Metallic-atom Diffusion …
Searching for natural materials exhibiting larger electron-electron interactions constitutes a traditional approach to high temperature superconductivity research. Very recently we pointed out that the newly developed field of…
Wadsley-Roth crystal structures are an attractive class of materials for batteries because lithium diffusion is facilitated by the ReO3-like block structure with electron transport enabled by edge-sharing along shear planes. However, clear…
First principles calculations are used to investigate the band structure and the transport related properties of unfilled and filled 4d skutterudite antimonides. The calculations show that, while RhSb3 and p-type La(Rh,Ru)4Sb12 are…
Ultrathin layers of semiconducting molybdenum disulfide (MoS2) offer significant prospects in future electronic and optoelectronic applications. Although an increasing number of experiments bring light into the electronic transport…
The ferroelectric to paraelectric phase transition in LiTaO$_3$ and in pure as well as Mg doped LiNbO$_3$ is investigated theoretically by atomistic calculations in the framework of the density functional theory, as well as experimentally…
We have investigated the effect of transition metal dopants on the local structure of the prototypical 0.75 Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_3$-0.25 PbTiO$_3$ relaxor ferroelectric. We find that these dopants give rise to very different local…
A structural phase transition has been found using electron diffraction technique in PrRu4P12 accompanied by a metal - insulator (M - I) transition (TMI = 60K). Weak superlattice spots appeared at (H, K, L) (H + K + L = 2n + 1; n is an…
Atom probe tomography has been raising in prominence as a microscopy and microanalysis technique to gain sub-nanoscale information from technologically-relevant materials. However, the analysis of some functional ceramics, particularly…
The extent to which turbulence mixes gas in the face of recurrent infusions of fresh metals by supernovae (SN) could help provide important constraints on the local star formation conditions. This includes predictions of the metallicity…
Substitutional transition metal (TM) point defects have recently been controllably introduced in two-dimensional (2D) transition metal dichalcogenides. We identify quantum defect candidates through a first-principles materials discovery…
Temperature-dependent dielectric permittivity of lead-free (LixNa1-x)NbO3 for nominal x = 0.04-0.20, prepared by solid state reaction followed by sintering, was studied to resolve often debated issue pertaining to exactness of morphotropic…
Topological semimetals provide new opportunities for exploring new thermoelectric phenomena, because of their exotic and nontrivial electronic structure topology around the Fermi surface. In this study, we report on the discovery of giant…
The reliable calculation of electronic structures and understanding of electrical properties depends on an accurate model of the crystal structure. Here, we have reinvestigated the crystal structure of the high-zT thermoelectric material…
The intermetallic compound ZnSb is an interesting thermoelectric material, largely due to its low lattice thermal conductivity. The origin of the low thermal conductivity has so far been speculative. Using multi-temperature single crystal…
Elemental rhenium exhibiting type-II superconductivity has been previously reported to break time-reversal symmetry in the superconducting state. We have investigated an arc-melted sample of rhenium exhibiting type-I superconductivity. Low…
Materials underpin modern technologies, from energy harvesting, storage, and conversion to information and communication technologies. Their functionality is often governed by the interplay between competing phases, as thermodynamic…
Metallic antiferromagnets are essential for efficient spintronic applications due to their fast switching and high mobility, yet room-temperature metallic antiferromagnets are rare. Here, we investigate YbMn$_2$Ge$_2$, a room temperature…
Wadsley-Roth (WR) niobates have emerged as high-rate anode materials that can combine rapid ionic diffusion with good electronic conductivity. WR compounds have been defect-enhanced by limited annealing, however, such materials often…
At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…
The prevailing view that solid-state diffusion is negligible at low temperatures is challenged by rapid sulfur and barium isotope exchange between natural barite crystals and aqueous solutions in laboratory experiments. This assumption…