Gilberto Teobaldi
Performing density functional theory (DFT) calculations requires a careful choice of computational parameters to ensure convergence and obtain meaningful results. This represents a particularly important problem for high-throughput and…
An electric bias can shift the Fermi level along the Dirac cone of a topological insulator and modify its charge transport, but tuning the electronic states and spin-orbit interaction (SOI) without destroying the surface topology is…
Information can be stored in magnetic materials by encoding with the direction of the magnetic moment of elements. A figure of merit for these systems is the energy needed to change the information rewrite the storage by changing the…
Transition-metal phthalocyanine molecules have attracted considerable interest in the context of spintronics device development due to their amenability to diverse bonding regimes and their intrinsic magnetism. The latter is highly…
Heavy metals are key to spintronics because of their high spin-orbit coupling (SOC) leading to efficient spin conversion and strong magnetic interactions. When C60 is deposited on Pt, the molecular interface is metallised and the spin Hall…
We present the implementation of the Hubbard ($U$) and Hund ($J$) corrected Density Functional Theory (DFT+$U$+$J$) functionality in the Quickstep program, which is part of the CP2K suite. The tensorial and L\"owdin subspace representations…
The Schottky barrier height ($E_{SBH}$) is a crucial factor in determining the transport properties of semiconductor materials as it directly regulates the carrier mobility in opto-electronics devices. In principle, van der Waals (vdW)…
FAPbI3, as a typical hybrid organic-inorganic perovskite, has attracted considerable interest due to its band gap suitable for visible light absorption and good thermal stability. A barrier to the use of FAPbI3 in commercial, stable devices…
Singlet fission (SF) is a multi-exciton generation process that could be harnessed to improve the efficiency of photovoltaic devices. Experimentally, systems derived from the pentacene molecule have been shown to exhibit ultrafast SF with…
High coercivity magnets are an important resource for renewable energy, electric vehicles and memory technologies. Most hard magnetic materials incorporate rare-earths such as neodymium and samarium, but the concerns about the environmental…
In electronic structure methods based on the correction of approximate density-functional theory (DFT) for systematic inaccuracies, Hubbard $U$ parameters may be used to quantify and amend the self-interaction errors ascribed to selected…
In approximate density functional theory (DFT), the self-interaction error is an electron delocalization anomaly associated with underestimated insulating gaps. It exhibits a predominantly quadratic energy-density curve that is amenable to…
Constrained density functional theory (cDFT) is a versatile electronic structure method that enables ground-state calculations to be performed subject to physical constraints. It thereby broadens their applicability and utility. Automated…
To explore the potential of molecular gas treatment of freshly cut lithium foils in non-electrolyte based passivation of high energy-density Li anodes, density functional theory (DFT) has been used to study the decomposition of molecular…
In low temperature scanning tunneling microscopy (STM) experiments a cerium adatom on Ag(100) possesses two discrete states with significantly different apparent heights. These atomic switches also exhibit a Kondo-like feature in…
We introduce a statistical correlation analysis method to obtain information on the local geometry and orientation of the tip used in scanning tunneling microscopy (STM) experiments based on large scale simulations. The key quantity is the…
Highly oriented pyrolytic graphite (HOPG) is an important substrate in many technological applications and is routinely used as a standard in Scanning Tunnelling Microscopy (STM) calibration, which makes the accurate interpretation of the…