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Experimental data on the structure of ferroelectric oxide Bismuth Titanate suggests two different kinds of structures i.e. orthorhombic and monoclinic. We have performed density functional theory (DFT) based first principle calculations to…
The electrochemical performance of the spinel LiNi0.5Mn1.5O4, a high-voltage positive electrode material for Li-ion batteries, is influenced by the transition metal arrangement in the octahedral network, leading to disordered (Fd m S.G.)…
We show that the heavy-fermion compound CeCu2Si2 undergoes a transition between two regimes dominated by different crystal-field states. At low pressure P and low temperature T the Ce 4f electron resides in the atomic crystal-field ground…
The four-neutron system is studied using exact continuum equations for transition operators and solving them in the momentum-space framework. A resonant behavior is found for strongly enhanced interaction but not a the physical strength,…
Recent observations have revealed an unexpectedly high binary fraction among the Trans-Neptunian Objects (TNOs) that populate the Kuiper-belt. The discovered binaries have four characteristics they comprise a few percent of the TNOs, the…
One of the reasons for the lack of understanding of both the mechanisms underlying the HTSC phenomenon and of the instability of materials with Tc > 300 K may be the widely accepted but wrong ideas about the types of chemical bonding in a…
Bulk metallic glass forms when liquid metal alloys solidify without crystalization. In the search for Iron-based bulk glass-forming alloys of the metal-metalloid type (Fe-B- and Fe-C-based), crystals based on the structural prototype C6Cr23…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
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…
We investigate the charge and lattice states in a quasi-one-dimensional organic ferroelectric material, TTF-QCl$_{4}$, under pressures of up to 35 kbar by nuclear quadrupole resonance experiments. The results reveal a global…
New Nd-Fe-B crystal structures can be formed via the elemental substitution of LATX host structures, including lanthanides LA, transition metals T, and light elements X as B, C, N, and O. The 5967 samples of ternary LATX materials that are…
The pressure-temperature phase diagram of an intermediate-valence compound YbPd was revealed via simultaneous ac-calorimetry and electrical resistivity measurements. Two successive structural phase transition temperatures, $T_1$ = 125 K and…
We present general guidelines for finding solid-state systems that could serve as coherent electron spin-photon interfaces even at relatively high temperatures, where phonons are abundant but cooling is easier, and show that transition…
M dwarfs are prominent targets of planet search projects, and their chemical composition is crucial to understanding the formation process or interior of orbiting exoplanets. However, measurements of elemental abundances of M dwarfs have…
[Abridged] Investigations of neutron(n)-capture element nucleosynthesis and chemical evolution have largely been based on stellar spectroscopy. However, the recent detection of these elements in several planetary nebulae (PNe) indicates…
We report the abundances of 30 elements in 23 metal-poor ([Fe/H] <-1.7) giants. These are based on 7774 equivalent widths and spectral synthesis of 229 additional lines. Hyperfine splitting is taken into account when appropriate. Our choice…
Microscopic structures for fcc-based quaternary high-entropy alloys (HEA) in thermodynamically equilibrium state is examined based on first-principles (FP) calculation combined with our recently-developed theoretical approach. We find that…
Some studies of stars' multi-element abundance distributions suggest at least 5-7 significant dimensions, but others show that many elemental abundances can be predicted to high accuracy from [Fe/H] and [Mg/Fe] (or [Fe/H] and age) alone. We…
Layered Li(Ni,Mn,Co,)O$_2$ (NMC) presents an intriguing ternary alloy design space for optimization as a cathode material in Li-ion batteries. Recently, the high cost and resource limitations of Co have added a new design constraint and…
Recent experiments on two iron-pnictide families suggest the existence of a single quantum phase transition (QPT) inside the superconducting dome despite the fact that two separate transition lines - magnetic and nematic - cross the…