相关论文: Structural and electronic changes of pentacene ind…
Could electrons stabilize ferroelectric polarization in unpolarized system? Basically, electron doping was thought to be contrary to polarization due to the well-known picture that the screening effect on Coulomb interaction diminishes…
Organic-inorganic halide perovskite solar cells have recently attracted much attention due to their low-cost fabrication, flexibility, and high-power conversion efficiency. The reduction from three- to two-dimension (2D) promises an…
The electronic structure of epitaxial single-layer MoS$_2$ on Au(111) is investigated by angle-resolved photoemission spectroscopy. Pristine and potassium-doped layers are studied in order to gain access to the conduction band. The…
In this study, we explore lithium-doped stable molecular hydrogen structures by performing first-principles crystal structure searches across varying compositions in the Li-H system under high pressure. Our search reveals a cubic phase of…
A single atomic layer of black phosphorus, phosphorene, was experimentally realized in 2014. It has a puckered honeycomb lattice structure and a semiconducting electronic structure. In the first part of this paper, we use a simple LCAO…
Transition metal dichalcogenides (TMDs), exhibit a range of crystal structures and topological quantum states. The 1$T$ phase, in particular, shows promise for superconductivity driven by electron-phonon coupling, strain, pressure, and…
The structural and electronic properties of a single pentacene molecule and a pentacene molecular crystal, an organic semiconductor, are examined by a first-principles method based on the generalized gradient approximation of density…
We find a lattice instability in the superconductor KCr$_3$As$_3$, corresponding to a distortion of the Cr metallic wires in the crystal structure. This distortion couples strongly to both the electronic and magnetic properties, in…
While topological superconductors are predicted to provide building blocks for fault-tolerant quantum computing, one of the remaining challenges is to find a convenient experimental platform that would allow patterning of circuits. We find…
The discovery of ambient superconductivity would mark an epochal breakthrough long-awaited for over a century, potentially ushering in unprecedented scientific and technological advancements. The recent findings on high-temperature…
Over the last few years of the heyday of hybrid halide perovskites, so many metal cations additives have been tested to improve their optoelectronic properties that it is already difficult to find an element that has not yet been tried. In…
Ab initio molecular dynamic method within the framework of density functional theory is applied to analyze the structural and electronic properties of crystalline molecular hydrogen at temperature 100\,K. Pressure, pair correlation function…
The occurrence of ferroelectricity in inorganic germanium-based halide perovskites has provided an alternative to oxide counterparts. Using first-principles methods, we have studied CsGeX$_3$ materials with heterohalogen substitution at the…
Materials with honeycomb lattice structures exhibit unique electronic properties arising from their distinctive atomic arrangements. Their weakly coupled nature facilitates modulation by external stimuli, which leads to a diverse range of…
A family of titanium oxypnictide materials BaTi2Pn2O (Pn = pnictogen) becomes superconducting when a charge and/or spin density wave is suppressed. With hole doping, isovalent doping and pressure, a whole range of tuning parameters is…
Study and comparison of over 30 examples of electron doped BaFe2As2 for transition metal (TM) = Co, Ni, Cu, and (Co/Cu mixtures) have lead to an understanding that the suppression of the structural/antiferromagnetic phase transition to low…
Two hydrogen-rich materials, H$_3$S and LaH$_{10}$, synthesized at megabar pressures, have revolutionized the field of condensed matter physics providing the first glimpse to the solution of the hundred-year-old problem of room temperature…
Application of a significantly large bias voltage to small Bi2Sr2CaCu2O8+x mesa structures leads to persistent doping of the mesas. Here we employ this effect for analysis of the doping dependence of the electronic spectra of Bi-2212 single…
One of the reasons for the lack of understanding of both the mechanisms underlying the HTSC phenomenon and of the instability of materials with Tc > 300 K may be the widely accepted but wrong ideas about the types of chemical bonding in a…
Sizable single-crystalline samples of Ca$_{10}$(Pt$_3$As$_8$)((Fe$_{1-x}$Pt$_x$)$_2$As$_2$)$_5$ (the 10-3-8 phase) with 0$\leq x<$0.1 have been grown and systematically characterized via X-Ray diffraction, magnetic, and transport…