Related papers: Zero Indirect Band Gap and Flat Bands in a Niobium…
The crystal structure of Nb22O54 is reported for the first time, and the structure of orthorhombic Nb12O29 is reexamined, resolving previous ambiguities. Single crystal x-ray and electron diffraction were employed. These compounds were…
Cluster structure of 16O,18O and 20O is investigated by the antisymmettrized molecular dynamics (AMD) plus generator coordinate method (GCM). We have found the K^{\pi}=0$_2^+$ and 0$_1^-$ rotational bands of 18O that have the prominent…
A new platinate was recently discovered when Nd2O3 was explored as a platinum capture material in the Ostwald process, formed by a direct reaction between PtO2(g) and Nd2O3. The crystal structure of this new platinate and its composition,…
Crystallographic shear phases of niobium oxide form an interesting family of compounds that have received attention both for their unusual electronic and magnetic properties, as well as their performance as intercalation electrode materials…
A crystalline form of LiBC is known which has been predicted to be superconducting, with a Tc comparable to that of MgB_2. In both compounds, superconductivity is enhanced by the presence of two electronic bands, one of which is close to a…
Two-dimensional (2D) niobium oxydihalide NbOI$_2$ has been recently demonstrated as an excellent in-plane piezoelectric and nonlinear optical materials. Here we show that Janus niobium oxydihalide, NbO$XY$ (X, Y = Cl, Br, I and X$\neq$Y),…
We describe the ground- and excited-state electronic structure of bulk MnO and NiO, two prototypical correlated electron materials, using coupled cluster theory with single and double excitations (CCSD). As a corollary, this work also…
In this paper we investigate the electronic and superconducting properties in nickelate compounds of NiO2 through Perturbative Density Functional Theory (P-DFT) and multi-band BCS theory. We consider three different cases of study (i) the…
Metal-insulator transition materials such as NbO2 have generated much excitement in recent years for their potential applications in computing and sensing. NbO2 has generated considerable debate over the nature of the phase transition, and…
Dispersionless electronic bands lead to an extremely high density of states and suppressed kinetic energy, thereby increasing electronic correlations and instabilities that can shape emergent ordered states, such as excitonic,…
The existence of a flat band near the Fermi level can be a suitable platform for the emergence of interesting phenomena in condensed matter physics. Recently, NbOCl2 monolayer has been experimentally synthesized [Nature 613 (2023) 53],…
We perform a systematic \textit{ab initio} density functional study of the superconductivity, electronic and phononic band structures, electron-phonon coupling and elastic constants of all four possible structures of niobium nitride…
The crystal structures of ANb$_3$Br$_7$S (A = Rb and Cs) have been refined by single crystal X-ray diffraction, and are found to form highly anisotropic materials based on chains of the triangular Nb$_3$ cluster core. The Nb$_3$ cluster…
Kagome materials have become solid grounds to study the interplay among geometry, topology, correlation, and magnetism. Recently, semiconductors Nb3X8(X = Cl, Br, I) have been predicted to be two-dimensional (2D) magnets and importantly…
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…
The emergence of rotational bands is observed in no-core configuration interaction (NCCI) calculations for the odd-mass Be isotopes (7<=A<=13) with the JISP16 nucleon-nucleon interaction, as evidenced by rotational patterns for excitation…
Kagome materials are at the frontier of condensed matter physics. An ideal kagome lattice features only one geometrically frustrated flat band spanning the entire momentum space and a single Dirac cone at the Brillouin-zone corners.…
The interaction of atomic orbitals at the interface of perovskite oxide heterostructures has been investigated for its profound impact on the band structures and electronic properties, giving rise to unique electronic states and a variety…
Structures of excited states in $^{11}$B are investigated with a method of $\beta$-$\gamma$ constraint antisymmetrized molecular dynamics in combination with the generator coordinate method. Various excited states with developed cluster…
Due to increased interest in the unusual magnetic and transport behavior of MnSi and its possible relation to its crystal structure (B20) which has unusual coordination and lacks inversion symmetry, we provide a detailed analysis of the…