Category archives: DIPC

The critical role of van der Waals interactions in the melting of the charge density wave phase in VSe<sub>2</2>

The critical role of van der Waals interactions in the melting of the charge density wave phase in VSe2

DIPC Advanced materials

By DIPC

Charge density wave (CDW) is a many-body state of matter in which both lattice and electron density are modulated by a new periodicity. CDW features discrete translational symmetry-breaking, and mostly occurs in low-dimensional materials. Although CDW behaviours have been found in many materials, the underlying mechanism and the driving forces of CDW transition are still […]

A 3D metal-organic framework as ideal electron spin filter

A 3D metal-organic framework as ideal electron spin filter

DIPC Computational and Theoretical Chemistry

By DIPC

During the last decades, the electronics industry has been very successful in pushing forward the advancement of electronic building blocks, but the limit of silicon-based electronic devices especially in terms of miniaturization are almost reached. There are many ideas how to overcome this problem, for example, by adding functionality based on approaches originating from molecular […]

Donostia Natural Orbital Functional (DoNOF), an open-source program for quantum chemistry

Donostia Natural Orbital Functional (DoNOF), an open-source program for quantum chemistry

DIPC Computational and Theoretical Chemistry

By DIPC

Today, computational chemistry helps the experimental chemist understand experimental data, explore reaction mechanisms or predict completely new molecules. There is no doubt that understanding at the molecular level will ultimately lead to an ab initio process design. Thus, the solution of the quantum mechanical many-electron problem is one of the central problems of physics and […]

Sub-femtosecond resolution of the Auger effect via self-referenced attosecond streaking

Sub-femtosecond resolution of the Auger effect via self-referenced attosecond streaking

DIPC Attosecond Physics

By DIPC

Honouring a secular tradition in the physical sciences, that of the Boltzmann constant (created by Planck) and the Avogadro constant (created by Cannizaro), the Auger effect was discovered by Lise Meitner in 1922 and rediscovered by Pierre Auger in 1923. The effect consists in the ejection of an electron from an atom without the emission […]

The brightest end of the Lyman alpha luminosity function

The brightest end of the Lyman alpha luminosity function

AstrophysicsCosmologyDIPC AstrophysicsDIPC Computational Cosmology

By DIPC

The Javalambre-Photometric Local Universe Survey, J-PLUS, is an unprecedented photometric sky survey of 8500 deg 2 visible from Javalambre (Aragón, Spain), using a set of 12 broad, intermediate and narrow-band filters. The J-PLUS photometric system is well suited to study the properties of nearby galaxies (z < 0.015). However, there are a few redshift windows […]

The essential physics of the Mott metal-insulator transition at negligible computational cost

The essential physics of the Mott metal-insulator transition at negligible computational cost

DIPC Electronic PropertiesQuantum physicsTheoretical physics

By DIPC

Density functional theory (DFT) is a theoretical treatment of molecules in which the electron density is considered rather than the wave functions of individual electrons. In other words, it is a way of describing many-electron, in general, many-fermion, systems in which the energy is a funtional of the density of electrons (fermions). DFT is without […]

On-surface synthesis of open-shell porphyrins

On-surface synthesis of open-shell porphyrins

ChemistryDIPC Electronic PropertiesMaterials

By DIPC

In spintronics, new memory and logic devices are being developed based on the use of spins of nuclei, atoms, or molecules, instead of electronic charges. The main advantages are an improved energy efficiency and speed of operation to store and process information. The ability of organic molecules to maintain magnetic multistability in nanoscale junctions will […]

An exotic magnetic topological heterostructure

An exotic magnetic topological heterostructure

Condensed matterDIPC Advanced materialsMaterials

By DIPC

Topological insulators are electronic materials that have a bulk band gap like an ordinary insulator but have conducting states on their edge or surface. The conducting surface is not what makes topological insulators unique, but the fact that it is protected due to the combination of spin-orbit interactions and time-reversal symmetry. Inducing magnetism in topological […]

Magnetism in graphene nanoribbons induced by a pair of boron atoms

Magnetism in graphene nanoribbons induced by a pair of boron atoms

Condensed matterDIPC Electronic PropertiesMaterials

By DIPC

Graphene nanoribbons (GNRs), are strips of graphene with ultra-thin width (<50 nm). Graphene ribbons, introduced as a theoretical model by Mitsutaka Fujita and coauthors to examine the edge and nanoscale size effect in graphene, have emerged as a promising material for nano electronics, as they combine many of the extraordinary properties of graphene with a […]

Remarkable enantiospecific response in Cross-Polarization Solid-State NMR experiments

Remarkable enantiospecific response in Cross-Polarization Solid-State NMR experiments

DIPC Computational and Theoretical Chemistry

By DIPC

If a nucleus has a non-zero spin, it behaves as a small magnet. Therefore, in an external magnetic field, the nuclear magnetic moment vector precesses about the field direction but only certain orientations are allowed by quantum rules. Thus, for hydrogen (spin 1/2) there are two possible states in the presence of a field, each […]