Related papers: Electronic structure study of YNbTiO$_6$ vs. CaNb$…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
The leading electronic interactions governing the local physics of the CE phase of half-doped manganites are extracted from correlated ab initio calculations performed on an embedded cluster. The electronic structure of the low-energy…
We propose a design scheme for potential electrides derived from conventional materials. Starting with rare-earth-based ternary halides, we exclude halogens and perform global structure optimization to obtain thermodynamically stable or…
We present an efficient implementation of ab initio many-body quantum embedding and local correlation methods for infinite periodic systems through translational symmetry adapted interpolative separable density fitting, an approach which…
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previous pair potential results, and observed differences between…
The methods which are actively used for electronic structure calculations of low-lying states of heavy- and superheavy-element compounds are briefly described. The advantages and disadvantages of calculations with the Dirac-Coulomb-Breit…
We have investigated electronic structures and phonon spectra of newly discovered isostructural superconductors LaNiBN (T_c = 4.1 K) and LaPtBN (T_c = 6.7 K). We have found that their electronic structures are substantially…
The recent discovery of ambient-pressure superconductivity in thin-film bilayer nickelates opens new possibilities for investigating electronic structures in this new class of high-transition temperature $T_C$ superconductors. Here, we…
GICs doped with elements containing d and f orbitals have been studied rarely. We control the distribution and density of intercalated actinide metals (Th, U and Pu), and consider the effect of changing the distance of two adjacent carbon…
The effect of zinc substitution on the local electronic structure of several cuprates is investigated using first-principles cluster calculations. Clusters comprising 5, 9, and 13 copper atoms in the cuprate plane of La$_2$CuO$_4$,…
A theoretical model for the reentrant charge-order transition in the manganites is examined. This transition is studied with a purely electronic model for the Mn electrons: the extended Hubbard model. The electron-phonon coupling results in…
We observe coherent population trapping (CPT) in a two-electron atom---$^{174}$Yb---using the $\rm {^1S_0,F=0} \rightarrow {^3P_1,F'=1}$ transition. CPT is not possible for such a transition according to one-electron theory because the…
The crystal structure parameters and the low-temperature magnetic moment of the HTSC cuprates YBa2Cu3O6+d, Y1-xCaxBa2Cu3O6+d, and Nd1+xBa2-xCu3O6+d, x = 0.2 are recorded after quenching them from the temperature of oxidative annealing. The…
In order to promote our understanding on electronic structure of actinide dioxides, we construct a tight-binding model composed of actinide $5f$ and oxygen $2p$ electrons, which is called $f$-$p$ model. After the diagonalization of the…
Titanium nitride halides, TiNX (X = F, Cl, Br, I) in the {\alpha}-phase (orthorhombic) are exciting quasi two-dimensional (2D) electronic systems exhibiting a fascinating series of electronic ground states under different conditions.…
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…
This work presents a combined experimental and theoretical investigation of the nuclear reaction $^{6}$Li + $^{12}$C at a laboratory energy of 68 MeV. The reaction products are identified via the standard $\Delta$E-E technique. Angular…
In this work we undertake the problem of a transition metal impurity in an oxide. We present an ab-initio study of the relaxations introduced in TiO2 when a Cd impurity replaces substitutionally a Ti atom. Using the Full-Potential…
We present an ab-initio study of boron nitride as well as carbon allotropes. Their relative thermodynamic stabilities and structural phase transitions from low- to high-density phases are investigated. Pressure-temperature phase diagrams…
Nanogranular material systems are promising for a variety of applications in research and development. Their physical properties are often determined by grain sizes, shapes, mutual distances and by the chemistry of the embedding matrix With…