相关论文: Structural phase transition and electronic structu…

We investigate how field-effect doping affects the structural properties, the electronic structure and the Hall coefficient of few-layers transition metal dichalcogenides by using density-functional theory. We consider mono-, bi-, and…

Transition metal dichalcogenides have been the subject of numerous studies addressing technological applications and fundamental issues. Single-layer PtSe2 is a semiconductor with a trivial bandgap, in contrast, its counterpart with 25% of…

Over the past years, transition metal dichalcogenides (TMDs) have attracted attention as potential building blocks for various electronic applications due to their atomically thin nature. An exciting development is the recent success in…

Pressure-dependent transport measurements of Ir$_{1-x}$Pt$_x$Te$_2$ are reported. With increasing pressure, the structural phase transition at high temperatures is enhanced while its superconducting transition at low temperatures is…

Metal-insulator transitions in two dimensional materials represent a great opportunity for fast, low energy and ultra-dense switching devices. Due to the small energy difference between its semimetallic and semiconducting crystal phases,…

The structural and electronic properties of hypothetical Ru$_x$Fe$_{1-x}$Se and Ru$_x$Fe$_{1-x}$Te systems have been investigated from first principles within the density functional theory (DFT). Reasonable values of lattice parameters and…

SrPt$_2$As$_2$ single crystals with CaBe$_2$Ge$_2$-type structure were synthesized by self-melting technique. X-ray diffraction, transmission electron microscopy, electrical resistivity, specific heat and optical spectroscopy measurements…

We present a first-principles study based on density functional theory (DFT) on the electronic and structural properties of Ta2NiSe5, a layered transition metal chalcogenide that has been considered as a possible candidate for an excitonic…

Using {\it ab initio} molecular dynamics we investigate the electronic and lattice structure of $A$Fe$_2$As$_2$ ($A$=Ca, Sr, Ba) under pressure. We find that the structural phase transition (orthorhombic to tetragonal symmetry) is always…

Based on first-principles simulations and calculations, we explore the evolution of crystal structure, electronic structure and transport properties of quasi 2D layered PdS2 under uniaxial stress and hydrostatic pressure. The coordination…

Using the ab initio FLAPW-GGA method we examine the electronic band structure, densities of states, and the Fermi surface topology for a very recently synthesized ThCr2Si2-type potassium intercalated iron selenide superconductor KxFe2Se2.…

An experimental study of the electronic structure of copper intercalated titanium dichalcogenides in a wide range of copper concentrations (x = 0.05 - 0.6) using the x-rays photoemission spectroscopy, resonant photoemission and x-rays…

The interplay between superconductivity, magnetism and crystal structure in iron-based superconductors is a topic of great interest amongst the condensed matter physics community as it is thought to be the key to understanding the…

Two-dimensional (2D) Fe-chalcogenides with rich structures, magnetisms and superconductivities are highly desirable to reveal the torturous transition mechanism and explore their potential applications in spintronics and nanoelectronics.…

Strain is ubiquitous in solid-state materials, but despite its fundamental importance and technological relevance, leveraging externally applied strain to gain control over material properties is still in its infancy. In particular, strain…

Two-dimensional transition metal dichalcogenide PdTe$_2$ recently attracts much attention due to its phase coexistence of type-II Dirac semimetal and type-I superconductivity. Here we report a 67 % enhancement of superconducting transition…

It is well known that the electronic structure of hole-doped cuprate superconductors is tunable through both chemical doping and external pressure, which frequently offer us new insights of understanding on the high-Tc superconducting…

The electronic origin of the structural transition in 1T-VSe$_2$ is re-evaluated through an extensive angle-resolved photoemission spectroscopy experiment. The components of the band structure, missing in previous reports, are revealed.…

Electronic structures of undoped and doped cyclic polythiophene (PT) are studied using modified $\sigma$-bond compressibility model. Cyclic PT doped with odd number of bipolarons creates an aromatic polyene backbone containing (4$n$+2)…

The influence of hydrostatic pressure and ab-plane strain on the magnetic structure of FeTe is investigated from first principles. The results of calculations reveal a phase transition from antiferromagnetic double-stripe ordering at…