Related papers: Application of a new Tight-Binding method for tran…
Manganese telluride (MnTe) has garnered strong interest recently for its antiferromagnetic semiconductor properties, which are promising for applications in spintronics, data storage, and quantum computing. In this study, we discovered that…
We present a novel deep learning (DL) approach to produce highly accurate predictions of macroscopic physical properties of solid solution binary alloys and magnetic systems. The major idea is to make use of the correlations between…
Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition…
Transition metal dichalcogenides (TMDC) stand out with their high chemical stability and the possibility to incorporate a wide range of magnetic species between the layers. The behavior of conduction electrons in such materials intercalated…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…
Moir\'e transition metal dichalcogenide (TMD) systems provide a tunable platform for studying electron-correlation driven quantum phases. Such phases have so far been found at rational fillings of the moir\'e superlattice, and it is…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent…
The behaviour of molecules in space is to a large extent governed by where they freeze out or sublimate. The molecular binding energy is thus an important parameter for many astrochemical studies. This parameter is usually determined with…
In this paper, the electronic properties of 30{\deg} twisted double bilayer graphene, which loses the translational symmetry due to the incommensurate twist angle, are studied by means of the tight-binding approximation. We demonstrate the…
The hydrogen trapping behaviour of metallic alloys is generally characterised using Thermal Desorption Spectroscopy (TDS). However, as an indirect method, extracting key parameters (trap binding energies and densities) remains a significant…
Existing methods for calculating substructure characteristic modes require treating interconnected metal structures as a single entity to ensure current continuity between different metal bodies. However, when these structures are treated…
Scanning tunnelling microscopy and density functional theory studies of manganese chains adsorbed on Cu$_2$N/Cu (100) reveal an unsuspected electronic edge state at $\sim 1$ eV above the Fermi energy. This Tamm-like state is strongly…
Ab initio calculation of the electronic properties of materials is a major challenge for solid state theory. Whereas the experience of forty years has proven density functional theory (DFT) in a suitable, e.g. local approximation (LDA) to…
This is an informal paper that contains a list of ``things we know'' and ``things we do not know'' in manganites. It is adapted from the conclusions chapter of a recent book by the author, {\it Nanoscale Phase Separation and Colossal…
The effect of strain on the resistivity and thermopower of ferromagnetic manganites has been examined based on the model that incorporates the electron-lattice interaction through the Jahn-Teller effect and an effective hopping determined…
Ultra-precision machining of metals, the breaking of nanowires under tensile stress and fracture of nanoscale materials are examples of technologically important processes which are both extremely difficult and costly to investigate…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
In this paper we investigate the two manganese pnictides BaMn$_2$As$_2$ and LaMnAsO, using fully charge self-consistent density functional plus dynamical mean-field theory calculations. These systems have a nominally half-filled d shell,…