Related papers: Quasiparticle band structures of bulk and few-laye…
We present a systematic and comparative study of the structural and electronic properties of Cu-based ternary and quaternary semiconductors using first-principles electronic structure approaches. The important role that Cu d electrons play…
The monolayer WSe2 is interesting and important for future application in nanoelectronics, spintronics and valleytronics devices, because it has the largest spin splitting and longest valley coherence time among all the known monolayer…
Two-dimensional (2D) platinum diselenide (PtSe$_2$) has received significant attention for 2D transistor applications due to its high mobility. Here, using molecular beam epitaxy, we investigate the growth of 2D PtSe$_2$ on highly oriented…
We compute the electronic structure of two-dimensional (2D) materials decorated with self-assembled organic monolayers using density functional theory. We find that 2D materials are strongly impacted by near-field electrostatic effects…
Understanding quasiparticle band structures of transition metal dichalcogenides (TMDs) is critical for technological advances of these materials for atomic layer electronics and photonics. Although theoretical calculations to date have…
We present theoretical study of electronic structure (spectral functions and Fermi surfaces) for incommensurate pseudogap and charge density wave (CDW) and commensurate CDW phases of quasi two dimensional diselenides 2H-TaSe2 and 2H-NbSe2.…
Misfit compounds are thermodynamically stable stacks of two-dimensional materials, forming a three-dimensional structure that remains incommensurate in one direction parallel to the layers. As a consequence, no true bonding is expected…
Transition metal dichalcogenide materials $MX_2 (M=Mo,W;X=S,Se)$ are being thoroughly studied due to their novel two-dimensional structure, that is associated with exceptional optical and transport properties. From a computational point of…
We report a first-principles Wannier function study of the electronic structure of PdTe. Its electronic structure is found to be a broad three-dimensional Fermi surface with highly reduced correlations effects. In addition, the higher…
In this work we employ the $GW$ approximation in the framework of the SternheimerGW method to investigate the effects of many-body corrections to the band structures and Fermi surfaces of bulk and monolayer NbS$_2$. For the bulk system, we…
Moving beyond traditional 2D materials is now desirable to have switching capabilities (e.g., transistors). Here we propose using graphyne because, as we will show in this letter, obtaining regions of the electronic bandstructure which act…
The band structure of $\beta$-LiGaO$_2$ is calculated using the quasiparticle self-consistent QS$G\hat W$ method where the screened Coulomb interaction $\hat W$ is evaluated including electron-hole interaction ladder diagrams and $G$ is the…
We present a systematic derivation of a minimal five-band tight-binding model for the description of the electronic structure of the recently discovered quasi one-dimensional superconductor K2Cr3As3. Taking as a reference the…
Two-dimensional (2D) van der Waals ferroelectrics are recognized for enabling many applications, from memory and logic to neuromorphic computing, as well as transforming other materials to control electronic phase transitions and…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
We report a detailed theoretical study of the structural, vibrational, and optical properties of solid nitromethane using first principles density functional calculations. The ground state properties were calculated using a plane wave…
The quasiparticle bands of diamond, a prototype covalent insulator, are herein studied by means of wave-function electronic-structure theory, with emphasis on the nature of the correlation hole around a bare particle. Short-range…
Metal monochalcogenide GaSe is a classic layered semiconductor that has received increasing research interest due to its highly tunable electronic and optical properties for ultrathin electronics applications. Despite intense research…
Heterogeneous interfaces are central to many energy-related applications in the nanoscale. From the first-principles electronic structure perspective, one of the outstanding problems is accurately and efficiently calculating how the…
A comprehensive angle resolved photoemission spectroscopy study of the band structure in single layer cuprates is presented with the aim of uncovering universal trends across different materials. Five different hole- and electron-doped…