相关论文: Essential electronic properties on stage-1 Li/Li+-…

First-principles calculations within the density functional theory (DFT) with GGA-PBE exchange-correlation scheme have been employed to predict the structural, the elastic and the electronic properties of newly discovered lithium silicide…

A systematic study is conducted on the fluorination-enriched essential properties of 2D graphene and 1D graphene nanoribbons using the first-principles method. The combined effects, which arise from the significant chemical bonds in C-C,…

Heavily doping graphene by intercalation can raise its Fermi level near an extended van Hove singularity, potentially inducing correlated electronic phases. Intercalation also modifies the band structure: dopants may hybridize with carbon…

We report the emergence of altermagnetism, a magnetic phase characterized by the coexistence of compensated spin ordering and momentum-dependent spin splitting, in graphite intercalation compounds (GICs), a prototypical material system long…

We perform a density functional theory study of the effects of oxygen adsorption on the structural and electronic properties of Gr/Co(0001) and Gr/Co/Ir(111) interfaces. In both interfaces, the graphene-Co distance increases with increasing…

Multi-layer graphene on the carbon face of silicon carbide is an intriguing electronic system which typically consists of a stack of ten or more layers. Rotational stacking faults in this system dramatically reduce inter-layer coherence. In…

In graphene moir\'e superlattices, electronic interactions between layers are mostly hidden as band structures get crowded because of folding, making their interpretation cumbersome. Here, the evolution of the electronic band structure as a…

We present an approach to monitor and control the strength of the hybridization between electronic states of graphene and metal surfaces. Inspecting the distribution of the $\pi$ band in a high-quality graphene layer synthesized on Ni(111)…

The process of anion intercalation in graphite and its reversibility plays a crucial role in the next generation energy-storage devices. Herein the reaction mechanism of the aluminum graphite dual ion cell by operando X-ray scattering from…

First principle calculations were performed to study the ground state electronic properties of Barium titanate within the density functional theory (DFT). In our DFT computations, we used Vosko-Wilk-Nusair correlation energy functional and…

This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…

The two-dimensional electron liquid, at the (001) interface between band insulators {L}a{A}l{O}$_3$ and {S}r{T}i{O}$_3$, undergoes Lifshitz transition as the interface is doped with carriers. At a critical carrier density, two new orbitals…

Following recently published study of Prezhdo and coworkers (JPC Letters, 2014, 5, 4129-4133), we report a systematic investigation of how monovalent and divalent ions influence valence electronic structure of graphene. Pure density…

We explore multiband effects on d-wave superconducting instabilities driven by electron-electron interactions. Our models on the two-dimensional square lattice consist of a main band with an extended Fermi surface and predominant weight…

The structure and thickness of the electrical double layer (EDL) at carbon electrodes strongly influence electrochemical performance, yet remain poorly understood in super-concentrated aqueous electrolytes. Here we combine classical and…

We investigate electronic band-structure images in reciprocal space of few layer graphene epitaxially grown on SiC(000-1). In addition to the observation of commensurate rotation angles of the graphene layers, the k-space images recorded…

Dirac- and Weyl point- and line-node semimetals are characterized by a zero band gap with simultaneously vanishing density of states. Given a sufficient interaction strength, such materials can undergo an interaction instability, e.g., into…

The electronic structure of Nickel dichalcogenides, NiS$_2$ and NiSe$_2$, in monolayer form, is studied employing first-principles methods. We assess the importance of band ordering, covalency and Coulomb interactions in the ground state of…

Intercalation of epitaxial graphene on SiC(0001) with Sn results in a well-ordered Sn $(1\times1)$ structure on the SiC surface with quasi-freestanding graphene on top. While the electronic properties of the individual layers have been…

Lithium, a prototypical simple metal under ambient conditions, has a surprisingly rich phase diagram under pressure, taking up several structures with reduced symmetry, low coordination numbers, and even semiconducting character with…