Related papers: Exploration of oxyfluoride frameworks as Na-ion ca…
Nitride perovskites are supposed to exhibit excellent properties as oxide analogues and may even have better performance in specific fields for their more covalent characters. However, till now, very limited nitride perovskites have been…
There are two silver perovskite oxides: AgNbO3 and AgTaO3. AgNbO3 has a noncentrosymmetric group of Pmc21 at room temperature with a ferri-electric ordering of polarization. Such a ferri-electric state with small polarization can be changed…
We report on the effect of Ni substitution at the Co site on the physical properties of NaxCoO2 system by investigating the series NaxCo1-yNiyO2 (x=0.75, 0<y<0.15). An upturn in the resistivity is observed in all Ni substituted samples as…
The increasing demand for energy storage solutions has spurred intensive research into next-generation battery technologies. Oxygen-ion batteries (OIBs), which leverage mixed ionic-electronic conducting (MIEC) oxides, have emerged as…
Hafnium oxide (HfO2)-based ferroelectrics offer remarkable promise for memory and logic devices in view of their compatibility with traditional silicon CMOS technology, high switchable polarization, good endurance and thickness scalability.…
Sodium-ion batteries (SIBs) share similar electrochemistry with Li but offer several advantages, including high abundance in nature and low cost, as well as suitability for fast charging due to a Na-ion mobility higher than that of Li. The…
Superconducting thin films of niobium have been extensively employed in transmon qubit architectures. Although these architectures have demonstrated remarkable improvements in recent years, further improvements in performance through…
Owing to the energy shortages and various severe adverse effects of traditional fossil fuel power generation mechanisms, photovoltaic and thermoelectric materials are considered as the potential candidates for building non-traditional,…
Layered transition metal oxides (TMO) are widely used as cathode materials in Na/Li batteries. The open-circuit voltage (OCV), which determines the energy density (together with capacity), is among the key physical and chemical factors…
We use first principles density functional theory calculations to examine the effect of multiple anions on the Peierls distortion in the rutile oxyfluoride TiOF. By using a structure enumeration approach, we obtain the ground state atomic…
We applied the generalized Bloch theorem to verify the ground state (most stable state) in monolayer metal diiodides 1T-XI$_{2}$ (X: Fe, Co, and Ni), a family of metal dihalides, using the first-principles calculations. The ground state,…
The orthorhombic perovskite NaOsO3 undergoes a continuous metal-insulator transition (MIT), accompanied by antiferromagnetic (AFM) order at T_N=410 K, suggested to be an example of the rare Slater (itinerant) MIT. We study this system using…
We investigate the electric and thermoelectric transport coefficients of nanocomposites using the Non-Equilibrium Greens Function (NEGF) method, which can accurately capture the details of geometry and disorder in these structures. We…
There is a growing interest in the development of functional metal oxides with mixed ionic electronic conduction for their application in different strategic fields. In particular, ionic transport-related phenomena are of primary importance…
The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…
Metal halide perovskites possess many physical properties amenable to optoelectronic applications, whereas the realization of these potentials has been hampered by their environmental and electronic instabilities. The morphological and…
Based on density functional theory calculations and group theoretical analysis, we have studied NaLaMnWO$_{6}$ compound which has been recently synthesized [Phys. Rev. B 79, 224428 (2009)] and belongs to the $AA'BB'{\rm O}_{6}$ family of…
Metal-organic frameworks (MOFs) possess a hybrid nature, combining the inorganic properties from the metal ions and the organic properties from the molecular linkers. Stroppa, \textit{et al.}, showed that the perovskite-type MOF…
Understanding the phase behavior of mixed-cation halide perovskites is critical for optimizing their structural stability and optoelectronic performance. Here, we map the phase diagram of MA$_{1-x}$FA$_x$PbI$_3$ using a machine-learned…
Using the full-potential linearized-augmented-plane-wave (FLAPW) method, we have analyzed systematically the trends in the structural and electronic properties of the 3d and 4d transition-metal oxides SrMO_3 (M = Ti, V, Zr and Nb). The…