相关论文: Ab-initio study of short-range ordering in vanadiu…
The participation of oxygen or other anionic species in redox activities in cathode materials for lithium and sodium-ion battery systems is known to play a role in governing the useful capacity of these batteries. Directly probing anionic…
Tungsten (W) is considered a leading candidate for structural and functional materials in future fusion energy devices. The most attractive properties of tungsten for magnetic and inertial fusion energy reactors are its high melting point,…
The spin, charge, and lattice degrees of freedom and their interplay in high entropy oxides were intensively investigated in recent years. However, how the orbital degree of freedom is affected by the extreme disorder in high entropy oxides…
We study the electronic and structural properties of the low-temperature ordered phase of hydrogen-bonded molecular conductors, $\kappa$-D$_3$(Cat-EDT-TTF)$_2$ and its selenium-substituted analog $\kappa$-D$_3$(Cat-EDT-ST)$_2$, by means of…
LixTMO2 (TM=Ni, Co, Mn) forms an important family of cathode materials for Li-ion batteries, whose performance is strongly governed by Li composition-dependent crystal structure and phase stability. Here, we use LixCoO2 (LCO) as a model…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
A low-order nonconforming finite element discretization of a smooth de Rham complex starting from the $H^2$ space in three dimensions is proposed, involving an $H^2$-nonconforming finite element space, a new tangentially continuous…
Recent research in multi-principal element alloys (MPEAs) has increasingly focused on the exploration and exploitation of short-range order (SRO) to enhance material performance. However, the understanding of SRO formation and the precise…
In Lithium ion batteries (LIBs), proper design of cathode materials influences its intercalation behavior, overall cost, structural stability, and its impact on environment. At present, the most common type of cathode materials, NCA , has…
This article reviews the development of cathode materials for secondary lithium ion batteries since its inception with the introduction of lithium cobalt oxide in early 1980s. The time has passed and numerous cathode materials are designed…
Metal-oxide-metal devices based on amorphous VOx are shown to exhibit one of two distinct negative differential resistance (NDR) characteristics depending on the maximum current employed for electroforming. For low compliance currents they…
Contradictory theoretical results for oxygen vacancies in SrTiO$_3$ (STO) were often related to the peculiar properties of STO, which is a $d^0$ transition metal oxide with mixed ionic-covalent bonding. Here, we apply, for the first time,…
Challenges associated with in-service mechanical degradation of Li-ion battery cathodes has prompted a transition from polycrystalline to single crystal cathode materials. Whilst for single crystal materials, dislocation-assisted crack…
Recent experiments on Kagome metals AV$_3$Sb$_5$ (A=Cs,Rb,K) indicated spontaneous time-reversal symmetry breaking in the charge density wave state in the absence of static magnetization. The loop current order (LCO) is proposed as its…
In recent years, the Na-ion SuperIonic CONductor (NASICON) based polyanionics are considered the pertinent cathode materials in sodium-ion batteries due to their 3D open framework, which can accommodate a wide range of Na content and can…
Recently, considerable efforts have been made on research and improvement for Ni-rich lithium-ion batteries to meet the demand from vehicles and grid-level large-scale energy storage. Development of next-generation high-performance…
Resonant-magnetic x-ray scattering (RMXS) near the vanadium $L_{2,3}$-absorption edges has been used to investigate the low temperature magnetic structure of high quality \bvs\ single crystals. Below $T_N$ = 31 K, the strong resonance…
Charge ordering of V4+ and V5+ in NaV2O5 has been studied by an X-ray diffraction technique using anomalous scattering near a vanadium K-absorption edge to critically enhance a contrast between the two ions. A dramatic energy dependence of…
We discuss electronic and magnetic properties of Na$_x$Fe$_{1/2}$Mn$_{1/2}$O$_2$, a promising Na-ion battery cathode material. Using x-ray Compton scattering, SQUID magnetometry, and density-functional-theory based modeling, we probe how…
The cathode properties of Na2MTiO4 (M: transition-metal element) are investigated by means of density-functional-theory calculations. The stability between the layered structure and the disordered structure are focused in comparison with…