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Inelastic interactions of nuclei accelerated to a momentum of 4.5 GeV/$c$ per projectile nucleon with photoemulsion nuclei have been investigated. The main features of these interactions - mean ranges of $^6$Li nuclei, mean multiplicities…

To understand the collinear-magnetism-driven ferroelectricity in multiferroic Ca3CoMnO6 compound, we have established an elastic diatomic Ising spin-chain model with axial-next-nearest-neighbor interaction to describe its magnetoelectric…

We resolve issues that have plagued reliable prediction of relative phase stability for solid-solutions and compounds. Due to its commercially important phase diagram, we showcase Al-Li system because historically density-functional theory…

In the past two decades, geometric phases have provided a powerful new way of looking at quantum mechanical systems, manifesting themselves in subtle but observable ways. Here, we use them to define a versatile function ("distribution of…

New theoretical and experimental investigation of the occupied and unoccupied local electronic density of states (DOS) are reported for alpha-Li3N. Band structure and density functional theory calculations confirm the absence of covalent…

We report systematic first principles density functional study on the electronic structure, elastic and optical properties of nitrogen based solid hydrogen storage materials LiNH$_2$, NaNH$_2$, KNH$_2$, and RbNH$_2$. The ground state…

In this short viewpoint, we discuss the assignment of ionic charges in solids. We argue that formal oxidation states serve a useful function, and that absolute values of partial charges should be interpreted and applied with caution; the…

The Heusler alloys Fe2NiZ (Z=Al, Ga, Si and Ge) have been synthesized and investigated focusing on the phase stability and the magnetic properties. The experimental and theoretical results reveal the covalent bonding originated from p-d…

For cobalt atoms placed along chain structures in Ca3Co2O6, we investigate the spin exchange coupling between atoms in high spin states. Consistent with experimental findings, the coupling is weakly ferromagnetic.

Anions and radicals are important for many applications including environmental chemistry, semiconductors, and charge transfer, but are poorly described by the available approximate energy density functionals. Here we test an approximate…

We argue that the electronic structure considered in a Phys. Rev. Lett. paper 94 (2005) 146402 of the Co3+ ion in the CoO6 octahedron of NaxCoO2 is completely wrong. The presented Fig. 1 is redrawn here as Fig. 1. For physically adequate…

It is commonly believed that ($\alpha$-d) and (${^3}He$ - ${^3}H$) represent equivalent states of ${^6}Li$. It is shown here that this is not correct. These two are actually orthogonal to each other. It is shown here that these two with…

We have synthesized Sr$_6$Co$_5$O$_{15}$, a quasi-one-dimensional oxide, measured its magnetic properties and calculated its electronic structure by ab initio techniques. We have found strong evidence for its electronic and magnetic…

The electrostatic interaction between two non-identical, moderately charged colloids situated in close proximity of each other at a fluid interface is studied. By resorting to a well-justified model system, this problem is analytically…

The electronic structure and chemical bonding of the recently discovered inverse perovskite Sc3AlN, in comparison to ScN and Sc metal have been investigated by bulk-sensitive soft x-ray emission spectroscopy. The measured Sc L, N K, Al L1,…

We carry out a systematic study of the electronic and magnetic structure of the ambient-pressure bilayer La$_3$Ni$_2$O$_7$. Employing the hybrid exchange-correlation functional, we show that the exchange-correlation pushes the bonding…

We study the electronic states of isolated fullerene anions C$^{n-}_{60}$ ($1\le n \le 6$) taking into account the effective interaction between electrons due to exchange of intramolecular phonons. If the vibronic coupling is strong enough…

We present and discuss some ideas concerning an ``average-pair-density functional theory'', in which the ground-state energy of a many-electron system is rewritten as a functional of the spherically and system-averaged pair density. These…

Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…

The collective behavior of correlated electrons in the VO$_2-$interface layer of LaVO$_3$/SrTiO$_3$ heterostructure is studied within a quarter-filled $t_{2g}$-orbital Hubbard model on a square lattice. We argue that the ground state is…