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High temperature superconductors, especially YBa$_2$Cu$_3$O$_{7-\delta}$ (YBCO), are considered a key enabling technology towards a clean energy future. Hole doping in YBCO is a prerequisite for the emergence of its unchallenged…
Hydrogen (H) plays a key role in the near-to-room temperature superconductivity of hydrides at megabar pressures. This suggests that H doping could have similar effects on the electronic and phononic spectra of materials at ambient pressure…
We study charge diffusion in relativistic resistive second-order dissipative magnetohydrodynamics. In this theory, charge diffusion is not simply given by the standard Navier-Stokes form of Ohm's law, but by an evolution equation which…
Nanoconfined water plays a key role in nanofluidics, electrochemistry, and catalysis, yet its reactivity remains a matter of debate. Prior studies have reported both enhanced and suppressed water self-dissociation relative to the bulk, but…
Fluid dynamics is one of the cornerstones of modern physics and has recently found applications in the transport of electrons in solids. In most solids electron transport is dominated by extrinsic factors, such as sample geometry and…
Here we study the effect of Ca doping on charge transfer mechanism of polycrystalline YBa2Cu3O7-{\delta} compound. The samples of composition Y1-xCaxBa2Cu3O7-{\delta} (x = 0.00, 0.05, 0.10, 0.20 and 0.30) are synthesized through standard…
Electron- and hole-doped La$_2$CoMnO$_6$(LCMO) are investigated using first principles DFT calculations. Hole and electron doping are achieved respectively by introducing Sr$^{2+}$ at La$^{3+}$ sites and by inducing O-site vacancies in…
Sliding of two-dimensional materials is critical for their application as solid lubricants for space, and also relevant for strain engineering and device fabrication. Dopants such as Ni surprisingly improve lubrication in MoS$_2$, despite…
Employing strong electrostatic gating (liquid-ion gating), the position of the Fermi energy E_F (relative to the charge-neutrality point) was determined in multi-wall carbon nanotubes (MWNTs). E_F is negative (hole doping) and amounts to…
Few-layered transition metal dichalcogenides (TMDs) are increasingly popular materials for optoelectronics and catalysis. Amongst the various types of TMDs available today, rhenium-chalcogenides (ReX2) stand out due to their remarkable…
Van der Waals torque determines the relative rotational motion between anisotropic objects, being of relevance to low-dimensional systems. Here we demonstrate a substantial torque between anisotropic two-dimensional materials that arises…
Solution-processed two-dimensional (2D) materials hold promise for their scalable applications. However, the random, fragmented nature of the solution-processed nanoflakes and the poor percolative conduction through their discrete networks…
Oxide materials offer a wide range of interesting physical and chemical properties. Even more versatile behavior of oxides is seen at the nanoscale, qualifying these materials for a number of applications. In this study we used DFT…
Using Density functional theory (DFT) in conjunction with a solvation model we have investigated the phenomenon of eletrode-electrolyte interaction at the electrode surface and its consequences on the electrochemical properties like the…
We theoretically investigate inhomogeneity effects on the charges, electric field gradients and site-projected densities of states in HgBa$_2$CuO$_{4+\delta}$. We find pronounced differences in the doping-induced number of holes at…
A first-principles investigation of the electronic and quantum transport properties of double-walled carbon nanotubes doped with nitrogen and boron atoms is presented. Concentric nanotube sidewalls separated by the typical graphitic van der…
The new paradigm of heterostructures based on two-dimensional (2D) atomic crystals has already led to the observation of exciting physical phenomena and creation of novel devices. The possibility of combining layers of different 2D…
We examine the doping effects in the two-dimensional periodic Anderson model using the determinant Quantum Monte Carlo (DQMC) method. We observe bound states around the Kondo hole site and find that the heavy electron states are destroyed…
Intercalation of two-dimensional (2D) iron chalcogenides with molecular species requires disentangling electronic and structural contributions to understand the puzzling limit to superconducting transition temperature ($T_c$) at the…
Two-dimensional (2D) materials are composed of atomically thin crystals with an enormous surface-to-volume ratio, and their physical properties can be easily subjected to the change of the chemical environment. Encapsulation with other…