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The weak-coupling quantum phase diagrams of the one-dimensional (1D) Holstein-Hubbard and Peierls-Hubbard models are computed near half-filling, using a multi-step renormalization group technique. If strong enough, the electron-phonon…
The last few decades has seen the rapid growth of interest in the bulk perovskite-type transition metal oxides SrVO$_3$ and SrTiO$_3$. The electronic configuration of these perovskites differs by one electron associated to the transition…
TiO$_2$ anatase has its significant importance in energy and environmental research. However, the major drawback of this immensely popular semi-conductor is its large bandgap of 3.2 eV. Several non-metals have been doped experimentally for…
Transition-metal compounds (TMCs) with open-shell d-electrons are characterized by a complex interplay of lattice, charge, orbital, and spin degrees of freedom, giving rise to a diverse range of fascinating applications. Often exhibiting…
Here we present a study of the entanglement in the electronic structure of the late transition metal monoxides - MnO, FeO, CoO, and NiO - obtained by means of density-functional theory in the local density approximation combined with…
We report density functional theory (DFT) investigation of $B$-site doped CaFeO$_3$, a prototypical charge-ordered perovskite. At 290 K, CaFeO$_3$ undergoes a metal-insulator transition and a charge disproportionation reaction…
First principles calculations through density functional theory (DFT)+$U$ method were performed to assess the effect of Li interstitial doping on the optoelectronic properties of NiO and of cubic, hexagonal, and monoclinic WO$_3$. The…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…
Oxides with $4d$/$5d$ transition metal ions are physically interesting for their particular crystalline structures as well as the spin-orbit coupled electronic structures. Recent experiments revealed a series of $4d$/$5d$ transition metal…
Density functional theory (DFT) within the local density approximation (LDA) is used to understand the electronic properties of Na1/3CoO2 and Na1/3CoO2(H2O)4/3, which was recently found to be superconducting1. Comparing the LDA charge…
The structural and magnetic properties of transition metal-doped Mn$_3$SnC are studied with an aim to understand the effect of transition metal atom on magnetostructural properties of the antiperovskite compound. The doped…
We present a comprehensive ab initio investigation on Mg$_3$Bi$_2$, a promising Mg-ion battery anode material with high rate capacity. Through combined DFT (PBE, HSE06) and $G_0W_0$ electronic structure calculations, we find that…
In the framework of real-time time-dependent density functional theory (RT-TDDFT) we unravel the layer-resolved dynamics of the electronic structure of a (Fe)$_1$/(MgO)$_3$(001) multilayer system after an optical excitation with a frequency…
The geometric, electronic, magnetic, thermal, and optical properties of transition metal (TM) doped silicene are systematically explored using spin-dependent density functional computation. We find that the TM atoms decrease the buckling…
We demonstrate experimentally a chemical codoping approach that would simultaneously narrow the band gap and control the band edge positions of oxide semiconductors. Using TiO2 as an example, we show that a sequential doping scheme with…
The electronic properties of two spinels Fe$_3$O$_4$ and Fe$_2$SiO$_4$ are studied by the density functional theory. The local Coulomb repulsion $U$ and the Hund's exchange $J$ between the $3d$ electrons on iron are included. For $U=0$,…
Transition metal dichalcogenides (TMDs) are a class of widely studied 2D layered materials which exist in various polymorphs. The 1T' phase of MoTe2 is of prime importance as it has been reported to show quantum spin hall (QSH) behavior…
One of the main characteristics of the new family of two-dimensional crystals of semiconducting transition metal dichalcogenides (TMD) is the strong spin-orbit interaction, which makes them very promising for future applications in…
The evolution of the electronic structures of strongly correlated insulators with doping has long been a central fundamental question in condensed matter physics; it is also of great practical relevance for applications. We have studied the…