Related papers: Comment on Structural Stability and Electronic Str…
The electronic and magnetic structures of A2CrN3 (A = Ce, U) ternary compounds calculated based on band magnetism within DFT exhibit different behaviors of the nf elements (n = 4, 5 resp.). Charge analysis allows to formally express the two…
In Starrett and Saumon [Phys. Rev. E 87, 013104 (2013)] a model for the calculation of electronic and ionic structures of warm and hot dense matter was described and validated. In that model the electronic structure of one "atom" in a…
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 study the structural and electronic properties of phase III of solid hydrogen using accurate many-electron theories and compare to state-of-the-art experimental findings. The atomic structures of phase III modelled by C2/c-24 crystals…
We perform first principles simulations for the structural, elastic and electronic properties of orthorhombic samarium orthoferrite $SmFeO_3$ within the framework of density functional theory. A number of different density functionals, such…
First-principles density functional theory calculations have been performed to understand the electronic structure and orbital polarization of LaNiO$_3$ with a reduced coordination and under strain. From the slab calculation to simulate…
The structure depends on the mechanism of hydrolyse and polycondensation in the case sol-gel process used to obtain hybrid polymers containing uniquely covalent bonds. We computed by a tight binding calculation taking into account…
We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…
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,…
Recent studies of La$_3$Ni$_2$O$_7$ have identified a bilayer (2222) structure and an unexpected alternating monolayer-trilayer (1313) structure, both of which feature signatures of superconductivity near 80 K under high pressures. Using…
In this letter we present an expression relating the cohesive energy for the A3B5 and A2B6 semiconductors with the product of their ionic charges and nearest neighbor distance. The cohesive energy values of these solids exhibits a linear…
The electronic structures of Ba(Fe,Ru)$_2$As$_2$ and Sr(Fe,Ir)$_2$As$_2$ are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In…
A first-principles density-functional-theory method has been used to reinvestigate the mechanical and dynamical stability of the metallic phase of AlH3 between 65-110 GPa. The electronic properties and phonon dynamics as a function of…
Tetrahedrite (copper antimony sulfosalt) is promising p-type themoeletric material due to very low intrinsic thermal conductivity and moderately-high power factor, with one of the limitations being lack of n-type variant to create…
Due to its efficiency and reasonable accuracy, density functional theory is one of the most widely used electronic structure theories in condensed matter physics, materials physics, and quantum chemistry. The accuracy and efficiency of a…
It is known that covalently bonded materials undergo nonthermal structure transformations upon ultrafast excitation of an electronic system, whereas metals exhibit phonon hardening. Here we study how ionic bonds react to electronic…
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…
Using tunneling spectroscopy we have measured the spectral density of states of the mobile, two-dimensional electron system generated at the LaAlO3-SrTiO3 interface. As shown by the density of states the interface electron system differs…
The results of electronic structure calculations for a variety of palladium hydrides are presented. The calculations are based on density functional theory and used different local and semilocal approximations. The thermodynamic stability…
The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…