Related papers: Doping-Induced Enhancement of Hydrogen Evolution a…
The doping evolution behaviors of the normal state magnetic excitations (MEs) of the nickelate La3Ni2O7 are theoretically studied in this paper. For a filling of n = 3.0 which corresponds roughly to the material which realizes the…
Controlling the crystal phase of two-dimensional (2D) transition metal dichalcogenides (TMDs) is essential for tailoring their optical and electronic properties. While phase transitions in monolayer TMDs and semiconductor-to-metal…
This paper introduces the combination of an advanced double-layer model with electrochemical kinetics to explain electrolyte effects on the alkaline hydrogen evolution reaction. It is known from experimental studies that the alkaline…
Atomically thin two-dimensional (2D) semiconductors such as molybdenum disulphide (MoS2) hold great promise in electrical, optical, and mechanical devices and display novel physical phenomena such as coupled spin-valley physics and the…
We investigate the electronic structure of nickelate superconductor NdNiO2 upon hole doping, by means of density-functional theory and dynamical mean-field theory. We demonstrate the strong intrinsic hybridization between strongly…
The high-throughput scalable production of cheap, efficient and durable electrocatalysts that work well at high current densities demanded by industry is a great challenge for the large-scale implementation of electrochemical technologies.…
Unlike Si, 2-dimensional (2D) Transition Metal Dichalcogenides (TMDs) offer atomically thin channels for carrier transport in FETs. Despite advantages like superior gate control, steep sub-threshold swing and high carrier mobility offered…
The recent observation of ferroelectricity in the metastable phases of binary metal oxides, such as HfO2, ZrO2, Hf0.5Zr0.5O2, and Ga2O3, has garnered a lot of attention. These metastable ferroelectric phases are typically stabilized through…
Angle-resolved photoemission spectroscopy (ARPES) reveals effects of electron doping, which is realized by Co and Ni substitution for Fe in FeTe$_{1-y}$Se$_{y}$ (y$\sim$0.35) superconductor. The data show consistent band shifts as well as…
We introduce and investigate an effective five-band model for $t_{2g}$ and $e_g$ electrons to describe doped cobalt oxides with Co$^{3+}$ and Co$^{4+}$ ions in two-dimensional CoO$_2$ triangular lattice layers, as in Na$_{1-x}$CoO$_2$. The…
Organic - inorganic heterostructures (HS) combine the strong light absorption and exciton generation capabilities of organic molecules with the unique excitonic properties of layered transition metal dichalcogenides (TMDs), where the…
Y-doped BaZrO$_3$ is a promising proton conductor for intermediate temperature solid oxide fuel cells. In this work, a combination of static DFT calculations and DFT based molecular dynamics (DFT-MD) was used to study proton conduction in…
Cosine-shaped bands that occur in DFT-based electronic band structures for MgB2 are further analyzed with calculations along reciprocal directions parallel to the high symmetry G-A direction at regular intervals along G-M. Band degeneracies…
Hydrogen bond (H-bond) covalency has recently been observed in ice and liquid water, while the penetrating molecular orbitals (MOs) in the H-bond region of most typical water dimer system, (H2O)2, have also been discovered. However,…
Hydrogenation is an effective way to tune material property1-5. Traditional techniques for doping hydrogen atoms into solid materials are very costly due to the need for noble metal catalysis and high-temperature/pressure annealing…
We study the doping evolution of the electronic structure in the pseudogap state of high-Tc cuprate superconductors, by means of a cluster extension of the dynamical mean-field theory applied to the two-dimensional Hubbard model. The…
The microscopic mechanism of the hydrogen-induced metal-insulator transition in SmNiO$_3$ is clarified by means of density-functional theory with the Hubbard U correction. While 100% of hydrogen doping per Ni atom has been supposed to be…
We investigate the role of long-range Coulomb interactions in $M$-valley moir\'es using the self-consistent Hartree-Fock approximation. This platform was recently proposed [Nature 643, 376 (2025) and arXiv:2411.18828 (2024)] as a new class…
Twisted van der Waals heterostructures unravel a new platform to study strongly correlated quantum phases. The interlayer coupling in these heterostructures is sensitive to twist angles ($\theta$) and key to controllably tune several exotic…
The metastable T' phase in monolayer MoS2 exhibits remarkable persistence despite a strong thermodynamic driving force toward the stable H phase. Using machine learning-accelerated molecular dynamics and first-principles calculations, we…