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We argue that the electronic structure considered in a Phys. Rev. Lett. paper 94 (2005) 146402 of the Co3+ ion in the CoO6 octahedron of NaxCoO2 is completely wrong. The presented Fig. 1 is redrawn here as Fig. 1. For physically adequate…
The electronic properties of the oxygen molecule, in its singlet and triplet states, and of many small oxygen-containing radicals and anions have important roles in different fields of Chemistry, Biology and Atmospheric Science.…
The storage of hydrogen gas (H$_2$) has presented a significant challenge that has hindered its use as a fuel source for transportation. To meet the Department of Energy's ambitious goals of achieving $50$ g L$^{-1}$ volumetric and $6.5$ wt…
Predicting the spatial configuration of gas molecules in nanopores of shale formations is crucial for fluid flow forecasting and hydrocarbon reserves estimation. The key challenge in these tight formations is that the majority of the pore…
Elastic neutron scattering is used to study the spin correlations in the multiferroic $\rm Mn_{1-x}Fe_{x}WO_4$ with $x=0.035, 0.05$ and 0.10. The noncollinear, incommensurate (ICM) magnetic structure associated with the ferroelectric (FE)…
We introduce the first multiorbital effective tight-binding model to describe the effect of electron-electron interactions in this system. Upon fixing all the effective hopping parameters in the normal state against an ab initio band…
Li-CO$_2$ batteries are promising energy storage systems due to their high theoretical energy density and CO$_2$ fixation capability, relying on reversible Li$_2$CO$_3$/C formation during discharge/charge cycles. We present a multiscale…
We report the results of direct measurement of remanent hysteresis loops on nanochains of BiFeO$_3$ at room temperature under zero and $\sim$20 kOe magnetic field. We noticed a suppression of remanent polarization by nearly $\sim$40\% under…
The hexagonal multiferroic oxide YMnO$_3$ has demonstrated applications in various fields and is widely researched due to its interesting properties. Since Mn(3d)--O(2p) interactions predominate close to the Fermi level, doping in the…
Porous electrodes are fast emerging as essential components for next generation supercapacitors. Using porous structures of Co3O4, Mn3O4, alpha Fe2O3, and carbon, their advantages over the solid counterpart is unequivocally established. The…
The chemical flexibility of metal-organic frameworks (MOFs) offers an ideal platform to tune structure and composition for specific applications, from gas sensing to catalysis and from photoelectric conversion to energy storage. This…
We study the strength of the electron-phonon interaction on Fe single adatoms on MgO/Ag(100) based on many-body \textit{ab-initio} spin collinear calculations. In particular, we analyze the relative importance of the substrate and, among…
We identify the dominant computational cost within the recently introduced stochastic and internally contracted FCIQMC-NEVPT2 method for large active space sizes. This arises from the contribution to the four-body intermediates arising from…
Strong spin-lattice coupling and prominent frustration effects observed in the 50$\%$ Fe-doped frustrated hexagonal ($h$)LuMnO$_3$ are reported. A N\'{e}el transition at $T_{\mathrm N} \approx$ 112~K and a possible spin re-orientation…
We have investigated the electronic structures of recently discovered superconductor FeSe by soft-x-ray and hard-x-ray photoemission spectroscopy with high bulk sensitivity. The large Fe 3d spectral weight is located in the vicinity of the…
We extend the methods recently introduced in Phys. Rev. Lett. 106 036401 (2011) to investigate correlations between two spin-polarons in a quasi-two-dimensional CuO2 layer. The low-energy wavefunctions for two doped holes introduced in a…
Nitrogen reduction reaction (NRR) which converts nitrogen (N2) to ammonia (NH3) normally requires harsh conditions to break the bound nitrogen bond. Herein, via first-principles calculation we reveal that a superior NRR catalytic activity…
The successful synthesis of high entropy alloy (HEA) nanoparticles, a long-sought goal in materials science, opens a new frontier in materials science with applications across catalysis, electronics, structural alloys, and energetic…
We apply extensive Molecular Dynamics simulations and analytical considerations in order to study the conformations and the effective interactions between weakly charged, flexible polyelectrolyte chains in salt-free conditions. We focus on…
In this research, we examine the electronic, magnetic, and lattice properties of the Fe$_4$(P$_2$O$_7$)$_3$ compound using the first principles calculations based on the density functional theory. The crystal lattice has a monoclinic…