Related papers: Ab-initio Molecular Dynamics study of 1-D Superion…
EuTiO3, a band insulator, and LaTiO3, a Mott insulator, are both antiferromagnetic with transition temperatures ~ 5.5 K and ~ 160 K, respectively. Here, we report the synthesis of Eu1-xLaxTiO3 thin films with x = 0 to 1 by oxide molecular…
Na-ion conduction, and correlations between Na-ion conduction pathways and crystal structure have been investigated as a function of temperature in the layered battery material Na2Ni2TeO6 by impedance spectroscopy and neutron diffraction,…
Solid-state batteries (SSB) are emerging as next-generation electrochemical energy storage devices. Achieving high energy density in SSB relies on solid polymer electrolytes (SPE) that are electrochemically stable against both lithium metal…
Understanding the atomistic mechanism of ion conduction in solid electrolytes is critical for the advancement of all-solid-state batteries. Glass-ceramics, which undergo crystallization from a glass state, frequently exhibit unique…
Single crystals of the compound LaFePO were prepared using a flux growth technique at high temperatures. Electrical resistivity measurements reveal metallic behavior and a resistive transition to the superconducting state at a critical…
Fluoroethylene carbonate (FEC) shows promise as an electrolyte additive for improving passivating solid-electrolyte interphase (SEI) films on silicon anodes used in lithium ion batteries (LIB). We apply density functional theory (DFT), ab…
We have performed temperature dependent tunneling spectroscopy on an impurity-free surface area of a LiFeAs single crystal. Our data reveal a highly unusual temperature evolution of superconductivity: at $T_c^*=18$~K a partial…
Oxygen-scavenging at oxide heterointerfaces has emerged as a powerful route for stabilizing metastable phases that exhibit interesting phenomena, including high-mobility two-dimensional electron gases and high T$_{c}$ superconductivity. We…
We report the discovery of a low-temperature phase transition in Bi_2Sr_2Ca(Ni_xCu_{1-x})_20_8 high temperature superconductor. This transition manifests itself as a sharp reduction of the thermal conductivity of the samples at a…
Despite decades of research, the microscopic origin of sublattice melting and fast ion transport in superionic conductors remains elusive. Here, we introduce a chemically neutral minimal binary model consisting of a rigid host lattice…
Exploration of novel resistive switching materials attracts attention to replace conventional Si-based transistors and to achieve neuromorphic computing that can surpass the limit of the current Von-Neumann computing for the time of…
In the context of novel solid electrolytes for solid-state batteries, first-principles calculations are becoming increasingly more popular due to their ability to reproduce and predict accurately the energy, structural, and dynamical…
The reverse martensitic ("austenitic") transformation upon heating of equiatomic nickel-titanium nanoparticles with diameters between 4 and 17 nm is analyzed by means of molecular-dynamics simulations with a semi-empirical model potential.…
The noncentrosymmetric superconductor AuBe have been investigated using the magnetization, resistivity, specific heat, and muon-spin relaxation/rotation measurements. AuBe crystallizes in the cubic FeSi-type B20 structure with…
We performed systematic measurements of magnetic susceptibility on single crystals of La$_{1.875}$Ba$_{0.125-x}$Sr$_x$CuO$_4$. The dependence of the superconducting transition temperature on Sr-concentration demonstrates a step-like pattern…
The ionization energy theory is used to calculate the evolution of the resistivity and specific heat curves with respect to different doping elements in the recently discovered superconducting Pnictide materials. Subsequently, the…
In this letter, we report that the superconductivity transition temperature in beta-Fe1.01Se increases from 8.5 to 36.7 K under applied pressure of 8.9 GPa. It then decreases at higher pressure. A dramatic change in volume is observed at…
Lee, Kim, and coworkers have recently claimed room-temperature and ambient-pressure superconductivity in a copper-doped lead apatite material named LK-99. However, the polycrystalline material synthesized has a significant fraction of…
Using molecular dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed Environment-Dependent Interatomic Potential (EDIP). The parameterization of EDIP for silicon…
It is of great importance to develop inorganic solid electrolytes with high ionic conductivity, thus enabling solid state Li-ion batteries to address the notorious safety issue about the current technology due to use of highly flammable…