相关论文: Quantum chemical studies on beryllium hydride olig…

The structural and electronic properties of germanium clathrates Ge$_{46}$ and K$_8$Ge$_{46}$ are studied by first principles calculations within the local density approximation. The equilibrium structures are obtained by {\em ab initio}…

Highly unconventional behavior of the thermodynamic response functions has been experimentally observed in a narrow gap semiconductor samarium hexaboride. Motivated by these observations, we use renormalization group technique to…

Halide perovskites have emerged as one of the most interesting materials for optoelectronic applications due to their favorable properties, such as defect-tolerance and long charge carrier lifetimes, which are attributed to their dynamic…

LaMg2H7 is a ternary wide band gap semiconductor that is a member of the hydride family. The bulk physical characteristics of the LaMg2H7 compound, including its structural, electronic band structure, elastic, thermal, and optical…

Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…

Hole-doped high-temperature cuprate superconductors below optimum doping have small electron-like Fermi surfaces occupying a small fraction of the Brillouin zone. There is strong evidence that this is linked to charge density wave (CDW)…

High entropy materials offer a promising avenue for thermoelectric materials discovery, design, and optimization. However, the large chemical spaces that need to be explored hamper their development. In this work, a large family of…

Structures and electronic properties of rhombohedral [111] and [110] bismuth nanowires are calculated with the use of density functional theory. The formation of an energy band gap from quantum confinement is studied and to improve…

We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…

Controlling the charge density in low-dimensional materials with an electrostatic potential is a powerful tool to explore and influence their electronic and optical properties. Conventional solid gates impose strict geometrical constraints…

Using first-principles density functional theory calculations, we investigate a family of stable two-dimensional crystals with chemical formula $A_2B_2$, where $A$ and $B$ belong to groups IV and V, respectively ($A$ = C, Si, Ge, Sn, Pb;…

We report measurements and calculations on the properties of the intermetallic compound Be$_5$Pt. High-quality polycrystalline samples show a nearly constant temperature dependence of the electrical resistivity over a wide temperature…

Strong electron interactions in solids increase effective mass, and shrink the electronic bands [1]. One of the most unique and robust experimental facts about iron-based superconductors [2-4] is the renormalization of the conduction band…

The paper presents ab initio results on the structural phase stability of beryllium and magnesium crystals under high and ultrahigh pressures (multi-terapascal regime). Magnesium is shown to undergo a number of structural transformations…

Ab initio QED calculations of the ground-state binding energies of berylliumlike ions are performed for the wide range of the nuclear charge number: Z=18-96. The calculations are carried out in the framework of the extended Furry picture…

The power of surface chemistry to create atomically precise nanoarchitectures offers intriguing opportunities to advance the field of quantum technology. Strategies for building artificial electronic lattices by individually positioning…

We have studied low-temperature properties of interacting electrons in a one-dimensional quantum wire (Luttinger liquid) side-hybridized with a single-level impurity. The hybridization induces a back-scattering of electrons in the wire…

The electronic structure and energetic stability of A$_2$BX$_6$ halide compounds with the cubic and tetragonal variants of the perovskite-derived K$_2$PtCl$_6$ prototype structure are investigated computationally within the frameworks of…

Lithium - the lightest alkali metal - exhibits unexpected structures and electronic behaviour at high pressures. As the heavier alkalis, Li is bcc at ambient pressure and transforms first to fcc (at 7.5 GPa). The post-fcc high-pressure form…

Exact electronic properties of a system of four Coulomb-interacting two-dimensional electrons in a parabolic confinement are reported. We show that degenerate ground states of this system are characterized by qualitatively different…