Related papers: Potassium-intercalated bulk HfS$_2$ and HfSe$_2$: …
Potassium intercalation in graphite is investigated by first-principles theory. The bonding in the potassium-graphite compound is reasonably well accounted for by traditional semilocal density functional theory (DFT) calculations. However,…
The electronic ground states of transition-metal dichalcogenides are strongly shaped by reduced dimensionality, yet the properties of atomically thin layers remain difficult to probe due to their small size and environmental sensitivity.…
Bulk FeSe becomes superconducting below 9\,K, but the critical temperature (T$_{c}$) is enhanced almost universally by a factor of $\sim$4-5 when it is intercalated with alkali elements. How intercalation modifies the structure is known…
Two-dimensional transition metal dichalcogenides (TMDs) exhibit an extensive variety of novel electronic properties, such as charge density wave quantum spin Hall phenomena, superconductivity, and Dirac and Weyl semi-metallic properties.…
We investigate electronic transport through pentacene thin-films intercalated with potassium. From temperature-dependent conductivity measurements we find that potassium-intercalated pentacene shows metallic behavior in a broad range of…
Intercalation of alkali atoms within the lamellar transition metal dichalcogenides is a possible route toward a new generation of batteries. It is also a way to induce structural phase transitions authorizing the realization of optical and…
We performed electron energy-loss spectroscopy studies in transmission in order to obtain insight into the electronic properties of potassium intercalated coronene, a recently discovered superconductor with a rather high transition…
Superconductivity originates from pairing of electrons. Pairing channel on Fermi surface and pairing glue are thus two pivotal issues for understanding a superconductor. Recently, high-temperature superconductivity over 40 K was found in…
In van der Waals materials, coupling between adjacent layers is weak, and consequently interlayer interactions are weakly screened. This opens the possibility to profoundly modify the electronic structure, e.g., by applying electric fields…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
We have studied the structure and properties of potassium clusters containing even number of atoms ranging from 2 to 20 at the ab initio level. The geometry optimization calculations are performed using all-electron density functional…
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…
In strongly correlated transition metal dichalcogenides, an intricate interplay of polaronic distortions, stacking arrangement, and electronic correlations determines the nature of the insulating state. Here, we study the response of the…
The electronic structure and magnetism of a new magnetic intercalation compound (Li0.8Fe0.2)OHFeSe are investigated theoretically. The electronic structure calculations predict that the Fe in the (Li,Fe)OH intercalated layer is in +2…
Two dimensional layered materials exhibit versatile electronic properties in their different phases. The intrinsic electronic properties of these materials can be modulated through doping or intercalation. In this study, we investigated the…
The crystal structures of potassium and cesium bistrifluoroacetates were determined at room temperature and at 20 K and 14 K, respectively, with the single crystal neutron diffraction technique. The crystals belong to the I2/a and A2/a…
Static properties of a bose-fermi mixture of trapped potassium atoms are studied in terms of coupled Gross-Pitaevskii and Thomas-Fermi equations for both repulsive and attractive bose-fermi interatomic potentials. Qualitative estimates are…
We present a systematic approach to modeling the electrical and structural properties of charge-mismatched superlattices from first principles. Our strategy is based on bulk calculations of the parent compounds, which we perform as a…
Highly mismatched alloys (HMAs) have band structures strongly modified due to the introduction of the alloying element. We consider HMAs where the isolated state of the alloying element is near the host conduction band, which causes the…
We report comprehensive angle-resolved photoemission investigations on the electronic structure of single crystal multiple-layer FeSe films grown on CaF2 substrate by pulsed laser deposition (PLD) method. Measurements on FeSe/CaF2 samples…