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Using the hybrid exchange-correlation functional within the density-functional theory, we have systematically investigated the structural and electronic properties of MO (M = Be, Mg, Ca, Sr, Ba, Zn, Cd) in binary rocksalt (B1), zincblende…
This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
We study both the spin-average and spin-dependent structure functions of the lithium isotopes, $^{6-11}$Li, which could be measured at RIKEN and other nuclear facilities in the future. It is found that the light-cone momentum distribution…
Determining the electronic structure of La$_3$Ni$_2$O$_7$ is an essential step towards uncovering their superconducting mechanism. It is widely believed that the bilayer apical oxygens play an important role in the bilayer La$_3$Ni$_2$O$_7$…
We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a…
In the light of recent interesting experimental work on MgV$_2$O$_4$ we employ the density functional theory to investigate the crucial role played by different interaction parameters in deciding its electronic and magnetic properties. The…
Hybrid organic-inorganic materials enable systematic structural tuning through chemical modification of organic ligands. Predictive control, however, requires mechanistic understanding of how ligand chemistry and inorganic frameworks…
Heterostructuring provides different ways to manipulate the orbital degrees of freedom and to tailor orbital occupations in transition metal oxides. However, the reliable prediction of these modifications remains a challenge. Here, we…
The effect of spin-orbit interaction on electron transport properties of a cross-junction structure is studied. It is shown that it results in spin polarization of left and right outgoing electron waves. Consequently, incoming electron wave…
Advances in hybrid organic/inorganic architectures for optoelectronics can be achieved by understanding how the atomic and electronic degrees of freedom cooperate or compete to yield the desired functional properties. Here we show how…
We clarify the macroscopic symmetry and microscopic model-parameter conditions for emergence of spin-split electronic band structure in collinear antiferromagnets without atomic spin-orbit coupling. By using the microscopic multipole…
Perovskite metal-organic frameworks (MOFs) have recently emerged as potential candidates for multiferroicity. However, the compounds synthesized so far possess only weak ferromagnetism and low polarization. Additionally, the very low…
In transition-metal compounds, the transition-metal d electrons play an important role in their physical properties; however, the effects of the electron correlation between the ligand p electrons have not been clear yet. In this Letter,…
The organic salt $\alpha$-(BEDT-TTF)$_2$I$_3$ is considered a model system for metal-insulator transition due to electronic charge ordering at $T_{\rm CO}=135$~K. The optical properties obtained from polarized reflection measurements above…
Electronic structure and magnetic properties for iron deficient TlFe$_{2-x}$Se$_2$ compounds are studied by first-principles calculations. We find that for the case of $x=0.5$ with a Fe-vacancy ordered orthorhombic superstructure, the…
The electronic correlation may have essential influence on electronic structures in some materials with special structure and localized orbital distribution. In this work, taking Janus monolayer FeClF as a concrete example, the correlation…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
The Metal-Insulator transition (MIT) in VO2 is characterized by the complex interplay among lattice, electronic and orbital degrees of freedom. In this contribution we investigated the strain-modulation of the orbital hierarchy and the…
We study a one-dimensional chain of identical atoms with two electronic orbitals and two electrons per atom, subject to an external oscillating pressure that periodically modulates the lattice spacing. This leads to time-dependent intra-…
The possibility to combine and finetune properties of functional molecular materials by chemical design is particularly relevant for organic ferroelectrics. In this work, we investigate a class of organic molecular materials that show…