Density functional theory's self-interaction correction falters in transition metals, study finds
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the ...
Nanowerk24d
Magnetic switch traps quantum information carriers in one dimension
The illustration shows the layers of semiconductor crystal stacked together. Electron orbitals within the layers are represented as sitting atop them. The double-lobed orbitals indicate the locations ...
C&EN15d
Berkelocene puts exotic berkelium in a sandwich
albeit with slightly larger slices of bread made from cyclooctatetraene (COT), which is a better fit for the heavy metal’s 5f electron orbitals. Sandwiches of COT with other actinides soon ...
AZoM on MSN15h
Understanding the Origin of Magnetic Moment Enhancement in Novel Alloys
Magnetic materials have become indispensable to various technologies that support our modern society, such as data storage ...
EurekAlert!4d
Improving density functional theory one flaw at time
Pitt researcher Karl Johnson and scholar Priyanka Bholanath Shukla collaborate to help strengthen an essential electron theory ...
A round-trip journey of electrons: Electron catalysis enables direct fixation of Nâ‚‚ to azo compounds
Nitrogen gas (N2) is one of the most abundant yet highly stable gases in the Earth's atmosphere. Its N≡N triple bond has an ...
Phys.org4d
Density functional theory's self-interaction correction falters in transition metals, study finds
The problem arises because DFT thinks that the electron is interacting with another ... those in the outermost "s" orbitals and the more tightly bound "d" orbitals in metals such as chromium ...
Mirage News3d
Refining Density Functional Theory Flaw by Flaw
Density functional theory (DFT) is a cornerstone tool of modern physics, chemistry, and engineering used to explore the behavior of electrons. While ...