相关论文: Crystal structure and collective oxygen transport …
Using molecular dynamics simulation with an angle-dependent Lennard-Jones potential, we study orientational glass with quadrupolar symmetry in mixtures of elliptic particles and circular impurities in two dimensions. With a mild aspect…
Cu2OSeO3 is known as a unique example of insulating multiferroic compounds with skyrmion spin texture, which is characterized by the chiral cubic crystal structure at ambient pressure. Recently, it has been reported that this compound shows…
Platinum oxides are vital catalysts, but their limited thermal stability hinders applications. Recent studies have uncovered a structural transition in two-dimensional platinum oxides that significantly enhances their thermal resilience by…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
PbTiO$_3$/SrTiO$_3$ artificial superlattices recently emerged as a prototypical platform for the emergence and study of polar topologies. While previous studies mainly focused on the polar textures inherent to the ferroelectric PbTiO$_3$…
Titanyl-phthalocyanines catalytic ability towards oxygen reduction is demonstrated in experimental literature. Our recent theoretical simulations revealed electronic structure origin of catalytic ability in peripherally and axially…
Strontium titanate, SrTiO3, a widely used substrate material for electronic oxide thin film devices, has provided many interesting features. In a combination with a similar oxide material, LaAlO3, it has recently received great interest. It…
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under…
In two-dimensional (2D) systems, the melting from a solid to an isotropic liquid can occur via an intermediate phase that retains orientational order. However, in 2D superconducting vortex lattices, the effect of orientational correlations…
In this paper, we present ab initio computer models of Cu-doped amorphous Ta2O5 , a promising candidate for Conducting Bridge Random Access Memory (CBRAM) memory devices, and study the structural, electronic, charge transport and…
In this study, we demonstrated experimentally that formation of chains and islands of oxygen vacancies in hafnium sub-oxides (HfO$_x$, $x<2$) leads to percolation charge transport in such dielectrics. Basing on the model of…
We thoroughly investigate the microscopic mechanisms of the thermal transport in orthorhombic \textit{o}-CsCu$_5$S$_3$ by integrating the first-principles-based self-consistent phonon calculations (SCP) with the linearized Wigner transport…
Magnetic and magnetotransport properties of oriented polycrystalline Pr0.58Ca0.42MnO3 thin films prepared in flowing oxygen and air ambient has been investigated. The magnetic ground state of both the films is a frozen cluster glass. In the…
The interaction between screw dislocations and oxygen interstitial atoms is studied with ab initio calculations in hexagonal close-packed titanium. Our calculations evidence a strong repulsion when the solute atoms are located in the…
Due to the coexistence of many emergent phenomena, including 2D superconductivity and a large Rashba spin-orbit coupling, 5d transition metal oxides based two-dimensional electron systems (2DESs) have been prospected as one of the potential…
We report that the ionic-liquid gating of bulk single crystals of a topological insulator can control the type of the surface carriers and even results in ambipolar transport. This was made possible by the use of a highly bulk-insulating…
We introduce a model to explain the observed ferromagnetism and superconductivity in LAO/STO oxide interface structures. Due to the polar catastrophe mechanism, 1/2 charge per unit cell is transferred to the interface layer. We argue that…
The family of titanium oxide superconductors exhibits many intriguing phenomena comparable to cuprates and iron pnictides/chalcogenides, and thus provides an ideal platform to contrastively study the unconventional pairing mechanism of…
The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs$_3$Bi$_2$I$_6$Cl$_3$ is perplexing and lacking theoretical explanations. Here, we first experimentally measure such its thermal transport behavior…
We measured electrical resistivity, specific heat and magnetic susceptibility of single crystals of highly conductive oxide Ag_5Pb_2O_6, which has a layered structure containing a Kagome lattice. Both the out-of-plane and in-plane…