Related papers: Structural simplicity and complexity of compressed…
Using density functional theory with the generalized gradient approximation and ultra-soft pseudo-potentials, we have calculated structural relaxations of the Cu(532) surface which contains steps and kinks. We find the relaxation pattern to…
Strong deviations in the finite temperature atomic structure of halide perovskites from their average geometry can have profound impacts on optoelectronic and other device-relevant properties. Detailed mechanistic understandings of these…
The charge, bonding, and optical properties of the calcium-doped boron cluster B$_7$Ca$_2$ have been systematically investigated using density functional theory calculations. Extensive global basin-hopping searches identify a single-ring…
Complex band structure generalizes conventional band structure by also considering wavevectors with complex components. In this way, complex band structure describes both the bulk-propagating states from conventional band structure and the…
The atomic structure, electronic structure and physical properties of $(TiZrNbCu)_{(1-x)}Ni_x$ (x $\leq$ 0.5) metallic glasses (MG) were studied in both the high-entropy (0<x<0.35) and the higher Ni concentration range (x $\geq$ 0.35).…
The general description of formation the cellular structure in the system of interacting particles is proposed. Interactions between particles are presumably well-understood and the phase transition in which can be studied in the scale of…
Expanding a double tetrahedron formation of equal spheres arranged in fcc structure correlation between the positions of the nucleons and quantum numbers has been detected. The number of protons in the structure is not simply consistent…
A new electronic structure model is developed in which the ground state energy of a molecular system is given by a Hartree-Fock-like expression with parametrized one- and two-electron integrals over an extended (minimal + polarization) set…
Perturbed angular correlation spectroscopy combined with $ab-initio$ electronic structure calculations is used to unravel the structural phase transition path from the low-temperature polar structure to the high-temperature structural phase…
Carbon can exist as isolated dumbbell, one-dimensional (1D) chain, 2D plane, and 3D network in carbon solids or carbon-based compounds, which attributes to its rich chemical binding way, including sp-, sp2-, and sp3-hybridized bonds. Sp2…
Recently observed Pauli crystals are structures formed by trapped ultracold atoms with the Fermi statistics. Interactions between these atoms are switched off, so their relative positions are determined by joined action of the trapping…
We extracted, from strongly-correlated ab-initio calculations, a complete model for the chain subsystem of the $Sr_{0.4}Ca_{13.6}Cu_{24}O_{41}$ incommensurate compound. A second neighbor $t-J+V$ model has been determined as a function of…
FeSe is a fascinating superconducting material at the frontier of research in condensed matter physics. Here we provide an overview on the current understanding of the electronic structure of FeSe, focusing in particular on its low energy…
Using ab-initio calculations, we study the electronic structure of gallium-doped germanium, which was found recently to be a superconductor, with a critical temperature of 0.5 Kelvins, and a particularly low density of Cooper pairs. The…
The influence of electronic structure evolution upon pressure on the temperature dependencies of electrical resistivity of pure Np, Pu, Am, and Cm metals have been investigated within coherent potential approximation (CPA) for many-bands…
The kagome lattice has garnered significant attention due to its ability to host quantum spin Fermi liquid states. Recently, the combination of unique lattice geometry, electron-electron correlations, and adjustable magnetism in solid…
By using a relativistic linear augmented-plane-wave method, we clarify energy band structure and the Fermi surfaces of recently synthesized thorium compound ThRhIn$_5$. We find several cylindrical Fermi surface sheets, which are similar to…
The electronic band structure of correlated Ca3Ru2O7 featuring an antiferromagnetic as well as a structural transition has been determined theoretically at high temperatures, which has led to the understanding of the remarkable properties…
Calcium carbonate plays a crucial role in the global carbon cycle, and its phase diagram has always been of significant scientific interest. In this study, we used molecular dynamics (MD) to investigate several structural phase transitions…
We predict a new quantum electronic structure at the interface between two condensed phases of noble-gas elements: solid neon and superfluid helium. An excess electron injected onto this interface self-confines its wavefunction into a…