Density functional theory predicts the Se-induced insulator-to-metal transition arises from merging of defect and conduction bands, at a concentration in excellent agreement with experiment. Quantum Monte Carlo calculations confirm the critical concentration, demonstrate that correlation is important to ...
New main-group metal dipyrrinato complexes [M(4-pyrdpm)3], where M = Ga3+ or In3+ and 4-pyrdpm is the anion of 5-(4-pyridyl)dipyrrin (4-pyrdpmH), have been synthesized and incorporated into metal-organic frameworks (MOFs) by reacting the dipyrrinato complexes with silver(I) salts...
An analytical LCAO MO perturbation model has been developed to treat the M-X2 (and M-YZ) interactions where X2 (YZ) is a closed-shell diatomic molecule and M a transition-metal atom. In a linear fragment M-X-X (M-Y-Z), the metal orbitals have larger off-diagonal matrix elements |...
We have used Gutzwiller's variational method to study the metal-insulator transition in a modified Hubbard model with low-lying excited states, and one electron per site. Comparison is made with results obtained using conventional band screening arguments. Implications for many-valley semiconductors wit...
. Pentagonal compounds emerge as a new family in 2D materials along with classic trigonal transition metal dichalcogenides and MXenes, which have been intensively investigated to date. Encouraged by the successful synthesis of pentagonal PdSe2 using CVD method, we explore nine pentagonal monolayers, ...
2D metal carbides and nitrides (MXenes) for energy storage The family of 2D transition metal carbides, carbonitrides and nitrides (collectively referred to as MXenes) has expanded rapidly since the discovery of Ti3C2 in 2011. The materials reported so far always have surface terminations, such ...
The nature of the metal-insulator transition in thin films and superlattices of LaNiO3 only a few unit cells in thickness remains elusive despite tremendous effort. Quantum confinement and epitaxial strain have been evoked as the mechanisms, although other factors such as growth-induced disorder, cat...
A major theoretical challenge of studying twisted transition metal dichalcogenide (TMD) bilayers is that the unit cell of such structures is very large and therefore difficult to address using first-principles methods. However, twisted TMD bilayers form moir\'e patterns, which consist of regions of...
2D transition metal dichalcogenides (2D TMDs) with energy bandgaps covering the visible and near infrared spectral region have enormous advantages in various photonic and optoelectronic applications, such as light emitting devices, transistors, photovoltaic devices, photodetectors, and nanocavity lasers. Und...
The meaning of TRANSITION METAL is any of various metallic elements (such as chromium, iron, and nickel) that have valence electrons in two shells instead of only one —called also transition element.