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We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic…
Charge excitations in Mott insulators (MIs) are distinct from their band-insulator counterparts and they can provide a mechanism for energy harvesting in solar cells based on strongly correlated electronic materials. In this paper, we study…
The global rate of anthropogenic CO2 emission is rising, which urges the development of efficient carbon capture and storage (CCS) technologies. Among the various CO2 capture methods, adsorption by the linkers of the Metal-Organic…
Employing a first-principles and model Hamiltonian approach, we work out the electronic properties of polar-polar LaVO$_3$/KTaO$_3$ (LVO/KTO, 001) heterostrctures, with up to six layers of KTO and five layers of LVO. Our analyses indicate…
We show that ZIF-4, a metal-organic framework (MOF) with a zeolitic structure, undergoes a crystal--amorphous transition on heating to 300 $^\circ$C. The amorphous form, which we term a-ZIF, is recoverable to ambient conditions or may be…
Metal-insulator (CoFeB)$_x$(LiNbO$_3$)$_{100-x}$ nanocomposite films with different content of the ferromagnetic (FM) phase $x$ are investigated by ferromagnetic resonance (FMR) technique. A strong change of the FMR line shape is observed…
Strategies for tuning structural and (opto-)electronic properties are fundamental to the rational design of functional materials. Here, we present a molecular design approach for precisely modulating the optoelectronic properties of…
Understanding how structural flexibility affects the properties of metal-organic frameworks (MOFs) is crucial for the design of better MOFs for targeted applications. Flexible MOFs can be studied with molecular dynamics simulations, whose…
The characteristics of molecular electronic devices are critically determined by metal-organic interfaces, which influence the arrangement of the orbital levels that participate in charge transport. Studies on self-assembled monolayers…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
UiO-66 (Zr) is a metal-organic framework known for its thermal and chemical stability and wide range of possible applications. In particular, this material has high separation selectivity of various hydrocarbon mixtures. Moreover, it is was…
Coordination polymerization leads to various metal-organic frameworks (MOFs) in which symmetrical metal nodes exposed to nano voids lead to unique physical properties and chemical functionalities. One of the challenges towards their…
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
In this manuscript, we study the electrically induced breathing of Metal-Organic Framework (MOF) within a 2D lattice model. The Helmholtz free energy of the MOF in electric field consists of two parts: the electrostatic energy of the…
Orthorhombic SrIrO3 subjected to strain show tunable transport properties. With underlying symmetry remaining invariant, these properties are associated with IrO6 octahedral tilting. Adopting to first-principles methods, the effects of…
We report a series of calculations testing the predictions of the Tran-Blaha functional for the electronic structure and magnetic properties of condensed systems. We find a general improvement in the properties of semiconducting and…
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 quasiparticle band structures of nonmagnetic monoxides, MO (M=Mg, Ca, Ti, and V), are calculated by the GW approximation. The band gap and the width of occupied oxygen 2p states in insulating MgO and CaO agree with experimental…
The translation symmetry of a lattice is greatly modified when subjected to a perpendicular magnetic field [Zak, Phys. Rev. \textbf{134}, A1602 (1964)]. This change in symmetry can lead to magnetic unit cells that are substantially larger…
Multilayer (TiO$_2$)$_m$/(VO$_2$)$_n$ nanostructures ($d^1$ - $d^0$ interfaces with no polar discontinuity) show a metal-insulator transition with respect to the VO$_2$ layer thickness in first principles calculations. For $n$ $\geq$ 5…