Related papers: UTe$_2$: a narrow band superconductor
We present a combined experimental and theoretical study of the detailed Fermi-surface (FS) geometry of UTe2, a heavy-fermion superconductor that has recently attracted considerable attention as a promising candidate for spin-triplet…
Atomically-thin magnetic crystals have been recently isolated experimentally, greatly expanding the family of two-dimensional materials. In this Article we present an extensive comparative analysis of the electronic and magnetic properties…
Single crystals of the unconventional superconductor UTe$_2$ have been grown in various conditions which result in different superconducting transition temperature as well as normal state properties. Stoichiometry of the samples has been…
In this chapter the strength of electronic correlations in the normal phase of Fe-superconductors is discussed. It will be shown that the agreement between a wealth of experiments and DFT+DMFT or similar approaches supports a scenario in…
Nuclear density functional theory (DFT) is one of the main theoretical tools used to study the properties of heavy and superheavy elements, or to describe the structure of nuclei far from stability. While on-going efforts seek to better…
A combination of Scanning Tunneling Microscopy/Spectroscopy and Density Functional Theory (DFT+U) is used to characterize excess electrons in TiO$_2$ rutile and anatase, two prototypical materials with identical chemical composition but…
We present a tight-binding (TB) model and $\mathbf{k\cdot p}$ theory for electrons in monolayer and few-layer InSe. The model is constructed from a basis of all $s$ and $p$ valence orbitals on both indium and selenium atoms, with…
The electronic structure of the rare-earth mononitrides LnN (where Ln=rare-earth), which are promising materials for future spintronics applications, is difficult to resolve experimentally due to a strong influence of defects on their…
New electrode materials for alkaline-ion batteries are a timely topic. Among many promising candidates, V2O5 is one of the most interesting cathode materials. While having very high theoretical capacity, in practice, its performance is…
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…
Multipole moments are the first order responses of the energy to spatial derivatives of the electric field strength. The quality of density functional theory (DFT) prediction of molecular multipole moments thus characterizes errors in…
Dynamical Mean-Field Theory (DMFT) has opened new perspectives for the investigation of strongly correlated electron systems and greatly improved our understanding of correlation effects in models and materials. In contrast to…
A comparative study of wurtzite ZnO doped by rare earth elements (Tm, Yb, Ce) have been investigated using density functional theory (DFT) based on the full-potential linearized augmented plane wave orbital (FP-LAPW) method, as implemented…
Two-dimensional (2D) transition metal dichalcogenide (TMD) materials have versatile electronic and optical properties. TMD nanoribbons show interesting properties due to reduced dimensionality, quantum confinement, and edge states. Tang et…
Symmetry properties of the order parameter are among the most fundamental characteristics of a superconductor. The pairing symmetry of recently discovered heavy fermion superconductor UTe2 featuring an exceedingly large upper critical field…
Density functional theory (DFT) and thermal DFT (thDFT) calculations were used to evaluate the energy band structure, bandgap, and the total energy of various graphene quantum dots (GQDs). The DFT calculations were performed using local…
Topological defects are singularities in an ordered phase that can have a profound effect on phase transitions and serve as a window into the order parameter. In this work we use scanning tunneling microscopy to visualize the role of…
Electron-phonon coupling (EPC) is key for understanding many properties of materials such as superconductivity and electric resistivity. Although first principles density-functional-theory (DFT) based EPC calculations are used widely, their…
Using angle-resolved photoemission spectroscopy (ARPES) and density functional theory (DFT), an experimental and theoretical study of changes in the electronic structure (dispersion dependencies) and corresponding modification of the energy…
Although no known material exhibits intrinsic topological superconductivity, wherein spin-triplet odd-parity electron pairing occurs, UTe2 is now the leading representative of this class. Conventionally, the parity of the superconducting…