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Strong control over experimental conditions in microfluidic channels provides a unique opportunity to study and optimize membraneless microbial fuel cells (MFCs), particularly with respect to the role of flow. However, improved performance…
The magnetic properties of the double perovskite oxide $Sr_{2}$FeMo$O_{6}$ are analyzed using a mixed-spin Ising model with spins $\left( \frac{1}{2},\frac{5}{2}\right) $ in the presence of a random crystal field $\Delta$ and exchange…
The multi-tier $GW$+EDMFT scheme is an ab-initio method for calculating the electronic structure of correlated materials. While the approach is free from ad-hoc parameters, it requires a selection of appropriate energy windows for…
Different dopants with their specific dopant concentration can be utilized to produce ferroelectric HfO$_2$ thin films. In this work it is explored for the example of Sr in a comprehensive first-principles study. Density functional…
Superconductivity is observed in a new nontoxic cuprate system Ga-Ba-Ca-Cu-O, with Tc = 82K for GaBa2Ca5Cu6O14+{\delta} (Ga-1256) and Tc = 116K probably for GaBa2Ca3Cu4O10+{\delta} (Ga-1234) or GaBa2Ca2Cu3O8+{\delta} (Ga-1223),…
Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…
Graphene oxide (GO) membranes continue to attract intense interest due to their unique molecular sieving properties combined with fast permeation rates. However, the membranes' use has been limited mostly to aqueous solutions because GO…
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that…
Newly designed Li-ion battery cathode materials with high capacity and greater flexibility in chemical composition will be critical for the growing electric vehicles market. Cathode structures with cation disorder were once considered…
Phase separation and a tendency to form inhomogeneous structures seems to be a generic property of systems with strongly correlated electrons. After shortly summarising the existing theoretical results in this direction, I concentrate on…
We report on the magnetic behavior of oxygen deficient LaFeAsO1-x (x-0.10) compound, prepared by one-step synthesis, which crystallizes in the tetragonal (S.G. P4/nmm) structure at room temperature. Resistivity measurements show a strong…
The present work puts forward a concept that the thermostable O1s XPS peaks with energy of about 531 eV in negative charge-transfer SrFeO_{3-\delta} perovskite are determined by the peroxo-like oxygen species. The peroxo group forms via…
Perovskite-organic tandem solar cells (P-O TSCs) hold great promise for next-generation thin-film photovoltaics, with steadily improving power conversion efficiency (PCE). However, the development of optimal interconnecting layers (ICLs)…
The phase transition behavior and charge storage mechanism of Pr$_2$MgZrO$_6$ (PMM), an oxygen-intercalated pseudocapacitor, were investigated through crystal structure analysis, Raman spectroscopy, ac conductivity spectroscopy, X ray…
We present theoretical analysis on why and how rechargeable metal-air type batteries can be made significantly safer and more practical by utilizing CO2/oxalate conversions instead of O2/peroxide or O2/hydroxide ones, in the positive…
Electrochemical desalination devices that use redox-active cation intercalation electrodes show promise for desalination of salt-rich water resources with high water recovery and low energy consumption. While previous modeling and…
Composite materials achieved by including transition-metal oxides with different structures and morphologies in sulfur are suggested as scalable cathodes for high-energy lithium-sulfur (Li-S) batteries. The composites contain 80 wt.% sulfur…
We investigate the high-pressure behaviour of beryllium, magnesium and calcium difluorides using ab initio random structure searching and density functional theory (DFT) calculations, over the pressure range 0-70 GPa. Beryllium fluoride…
Thermal batteries based on a reversible adsorption-desorption of a working fluid rather than the conventional vapor compression is a promising alternative to exploit waste thermal energy for heat reallocation. In this context, there is an…
We have grown underdoped (x = 0.11, 0.12) and optimally doped (x = 0.16) La2-xSrxCuO4 (LSCO) crystals by traveling-solvent floating-zone (TSFZ) technique. In order to obtain LSCO single crystals of high quality, we have made much effort to…