相关论文: Establishing phase diagram for the band engineerin…
The modulation of band gap in the two-dimensional carbon materials is of impor- tance for their applications as electronic devices. By first-principles calculations, we propose a model to control the band gap size of {\gamma}-graphyne. The…
A topological superconductor, characterized by either a chiral order parameter or a chiral topological surface state in proximity to bulk superconductivity, is foundational to topological quantum computing. As in other topological phases of…
The downscaling of silicon-based structures and proto-devices has now reached the single atom scale, representing an important milestone for the development of a silicon-based quantum computer. One especially notable platform for atomic…
To reveal the relative importance of charge doping and defect scattering in substitutionally modified 122 iron pnictides, we perform a systematic first principles study on selected bands at the Fermi level. Disorder effects are induced by…
In this study, the structural, electronic and optical properties of Pb doped rutile SnO$_2$ were investigated using the range separated hybrid exchange-correlation functional method. In the calculations, LDA functional was used instead of…
Dilute superconductivity survives in bulk strontium titanate when the Fermi temperature falls well below the Debye temperature. Here, we show that the onset of the superconducting dome is dopant-dependent. When mobile electrons are…
The LnSbTe (Ln = Lanthanides) family, like isostructural ZrSiS type compounds, has emerged as a fertile playground for exploring the interaction of electronic correlations and magnetic ordering with the nodal line band topology. Here, we…
Half-Heuslers, an emerging thermoelectric material group, has complex bandstructures with multiple bands that can be aligned through band engineering approaches, giving us an opportunity to improve their power factor. In this work, going…
Topological electronic structures are key to the topological classification of quantum materials and play an important role in their physical properties and applications. Recently, SnSe has attracted great research interests due to its…
The thermoelectric power S and the thermal conductivity k of stoichiometric and vacancy-doped CaB6 have been measured between 5 and 300 K. The thermopower of both materials is surprisingly large at room temperature. Across the whole covered…
In this work we computed the phase diagram as a function of temperature and doping for a system of lead adatoms allocated periodically on a silicon (111) surface. This Si(111):Pb material is characterized by a strong and long-ranged Coulomb…
The recent discovery of a topological phase transition in IV-VI narrow-gap semiconductors has revitalized the decades-old interest in the bulk band inversion occurring in these materials. Here we systematically study the (001) surface…
The IrTe2 transition metal dichalcogenide undergoes a series of structural and electronic phase transitions when doped with Pt. The nature of each phase and the mechanism of the phase transitions have attracted much attention. In this…
The present theoretical study focuses on the structural, electronic and thermoelectric properties of PbTe, PbSe and their ternary alloys PbSe$_{x}$Te$_{1-x}$, using the density functional theory (DFT) by the full potential linearised…
From the analysis of the cyclotron resonance, we experimentally obtain the band structure of the three-dimensional topological insulator based on a HgTe thin film. Top gating was used to shift the Fermi level in the film, allowing us to…
We investigated the chemical pressure effects on structural and electronic properties of SnTe-based material using partial substitution of Sn by Ag0.5Bi0.5, which results in lattice shrinkage. For Sn1-2x(AgBi)xTe, single-phase…
In this paper we provide a comprehesive analysis of different properties of pnictides both in the normal and superconducting state, with a particular focus on the optimally-doped Ba$_{1-x}$K$_{x}$Fe$_2$As$_2$ system. We show that, by using…
Delicate engineering of the bands remains challenging due to complex electronic, structural, and compositional interplay. We demonstrate the formation of distinct metallic and insulating ground states in ultra-thin copper sulfide films by…
Thermoelectric (TE) materials are useful for applications such as waste heat harvesting or efficient and targeted cooling. While various strategies towards superior thermoelectrics through a reduction of the lattice thermal conductivity…
This study shows a method of enhancing the thermoelectric properties of GeTe-based materials by Ti and Bi co-doping on cation sites along with self-doping with Ge via simultaneous optimization of electronic (via crystal field engineering,…