Related papers: Potassium under pressure: electronic origin of com…
We present an angle-resolved photoemission spectroscopy study of the electronic structure of SnTe, and compare the experimental results to ab initio band structure calculations as well as a simplified tight-binding model of the p-bands. Our…
Employing a combination of first-principles calculations and low-energy effective models, we present a comprehensive investigation on the electronic structure of Pb$_{10}$(PO$_{4}$)$_{6}$O$_{4}$, which exhibits remarkable…
Recently, there is a series of reports by Wang et al. on the superconductivity in K-doped p-terphenyl (KxC18H14) with the transition temperatures range from 7 to 123 Kelvin. Identifying the structural and bonding character is the key to…
We report on results of electrical resistivity and structural investigations on the cubic modification of FeGe under high pressure. The long-wavelength helical order ($T_C=280$ K) is suppressed at a critical pressure $p_c\approx 19$ GPa. An…
We studied the pressure effects on the electronic and structural properties of LaOFeAs by first-principles calculations. For the anti-ferromagnetic (AFM) phase with stripe- like aligned Fe spins, the electronic density of states at the…
We have used single crystal X-ray diffraction methods to establish the crystal structures of a compound in the Pd-Mn-Si system and in the Pd-Mn-Ge system. The title compounds have structures related to the Fe$_2$P structure type and are…
In this paper we present a first-principles study of the high-pressure superconducting phase diagram of calcium alanates (Ca-Al-H), based on ab-initio crystal structure prediction and anisotropic Migdal-Eliashberg Theory. Calcium alanates…
We studied the electronic structures of LaOFeP under applied pressure using first-principles calculations. The electronic density of states at the Fermi level decreases continuously with increasing pressure. The electron branches of Fermi…
CsCr$_3$Sb$_5$ is a newly identified strongly correlated kagome superconductor, characterized by non-Fermi-liquid behavior at elevated temperatures and intertwined charge- and spin-density-wave order below $T_{DW}\approx 54$K. Under…
A systematic electronic structure analysis was conducted for M(L)$_n$ molecular electrides and their corresponding alkalide units M(L)$_n$M' (M/M' = Na, K and L = Tren, Azacryptand, TriPip222 and $n$ = 1, 2). All complexes belong to the…
The Fermi surface is an abstract object in the reciprocal space of a crystal lattice, enclosing the set of all those electronic band states that are filled according to the Pauli principle. Its topology is dictated by the underlying lattice…
Disorder in high entropy alloys, arising from the random distribution of multiple elements, plays a crucial role in their novel properties desirable for various advanced engineering applications. We investigate the role of compositional and…
Plutonium is a critically important material as the behavior of its 5f-electrons stands midway between the metallic-like itinerant character of the light actinides and localized atomic-core-like character of the heavy actinides. The…
We develop a new implementation of the Gutzwiller approximation (GA) and interface it with the local density approximation (LDA). This formulation enables us to study complex $4f$ and $5f$ systems. We perform calculations of praseodymium…
By using a relativistic linear augmented-plane-wave method with the one-electron potential in the local-density approximation, we investigate energy band structures and the Fermi surfaces of transuranium compounds NpTGa$_5$, PuTGa$_5$, and…
We present the pressure dependence of the electronic and dynamical properties of six different CoGe phases: orthorhombic Cmmm, hexagonal P6/mmm and P$\bar{6}$2m, monoclinic C2/m, cubic P2$_{1}$3, and orthorhombic Pnma. Using…
Quantum electronic matter has long been understood in terms of two limiting behaviors of electrons: one of delocalized metallic states, and the other of localized magnetic states. Understanding the strange metallic behavior which develops…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
Properties of (BaTiO$_3$)$_1$/(BaZrO$_3$)$_n$ ferroelectric superlattices (SLs) with $n = {}$1--7 grown in the [001] direction are calculated from first principles within the density functional theory. It is revealed that the…
Angle resolved photoemission spectroscopy (ARPES) reveals the features of the electronic structure of quasi-two-dimensional crystals, which are crucial for the formation of spin and charge ordering and determine the mechanisms of…