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Alkaline water electrolysis is considered a commercially viable option for large-scale hydrogen production. However, this process still faces challenges due to the high voltage (>1.65 V at 10 mA cm$^{-2}$) and its limited stability at…
Magnetoelectric coupling in ferromagnet/multiferroic systems is often manifested in the exchange bias effect, which may have combined contributions from multiple sources, such as domain walls, chemical defects or strain. In this study we…
In this perspective, the various measures of electron correlation used in wavefunction theory, density functional theory and quantum information theory are briefly reviewed. We then focus on a more traditional metric based on dominant…
The spin-wave excitations of the multiferroic $\rm MnWO_4$ have been measured in its low-temperature collinear commensurate phase using high-resolution inelastic neutron scattering. These excitations can be well described by a Heisenberg…
We consider electronic correlation effects and their impact on magnetic properties of tetragonally distorted chemically ordered FeCo alloys (L1$_0$ structure) being a promising candidate for rare-earth-free permanent magnets. We employ a…
First principles calculations were performed to study the ground state electronic properties of BaFeO3 (BFO) within the density functional theory (DFT). Adopting generalized gradient approximation (GGA) exchange and correlation functional…
We present a density-functional theory based kinetic Monte Carlo study of CO oxidation at the (111) facet of RuO$_2$. We compare the detailed insight into elementary processes, steady-state surface coverages and catalytic activity to…
We report synthesis, structural details and magnetization of SmFe1-xCoxAsO with x ranging from 0.0 to 0.30. It is found that Co substitutes fully at Fe site in SmFeAsO in an iso-structural lattice with slightly compressed cell. The parent…
Searching for efficient and high-performance cathode materials for rechargeable magnesium ion batteries (RMBs) is urgent for exploring sustainable energy technologies. However, the majority of cathode materials for RMBs usually suffer from…
Within a one-dimensional semi-classical model with a Morse potential the possibility of microwave multi-photon dissociation of vibrationally excited nitrogen oxide was studied. The dissociation thresholds of typical driving forces and…
Understanding the solvation structure of electrolytes is critical for optimizing the electrochemical performance of rechargeable batteries, as it directly influences properties such as ionic conductivity, viscosity, and electrochemical…
We systemically investigate the nature of Ce 4f electrons in structurally layered heavy-fermion compounds CcmMnIn3m+2n (with M =Co, Rh, Ir, and Pt, m=l, 2, n=0 - 2), at low temperature using on-resonance angle-resolved photoemission…
Structural (lattice parameters and sublattice occupancies) and electronic (charge-density and electric field gradient) properties in a series of compounds mu-Fe_(100-x)Mo_x were studied experimentally (X-ray diffraction and Mossbauer…
We formulate a model of N_f=4 flavors of relativistic fermion in 2+1d in the presence of a chemical potential mu coupled to two flavor doublets with opposite sign, akin to isopsin chemical potential in QCD. This is argued to be an effective…
An interesting question in physics is how the correlation energy of atoms evolves upon forming a solid. Here, we address this problem for a specific case of double-layer FeSe. We used many-body wavefunction-based quantum Monte Carlo (QMC)…
We present quasi-exact ab initio path integral Monte Carlo (PIMC) results for the partial static density responses and local field factors of hydrogen in the warm dense matter regime, from solid density conditions to the strongly compressed…
By expanding the wave function in plane waves, we use the pseudopotential method of density functional theory within the generalized gradient approximation to calculate the effective magnetic coupling energies of the S=5/2 spins in the Fe2…
We demonstrate the importance of electron correlation effects in the hyperfine structure constants of many low-lying states in $^{210}$Fr and $^{212}$Fr. This is achieved by calculating the magnetic dipole and electric quadrupole hyperfine…
We study the magnetotransport of high-mobility electrons in monolayer and bilayer MoSe$_2$, which show Shubnikov-de Haas (SdH) oscillations and quantum Hall states in high magnetic fields. An electron effective mass of 0.8$m_e$ is extracted…
SmCo5 is an important hard magnetic material, due to its large magnetic anisotropy energy (MAE). We have studied the magnetic properties of SmCo5 using density functional theory (DFT) calculations where the Sm f-bands, which are difficult…