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In this study, theoretical investigation on structural, electronic, magnetic, elastic and thermoelectric properties of the full Heusler Co$_2$YPb (Y = Tc, Ti, Zr and Hf) alloys have been performed within density functional theory (DFT). The…
In the recent years, there has been a drive towards the realization of topological phases beyond conventional electronic materials, including phases defined in more than three dimensions. We propose a way to realize 2nd Chern number…
Shrinking the size of a bulk metal into nanoscale leads to the discreteness of electronic energy levels, the so-called Kubo gap. Renormalization of the electronic properties with a tunable and size-dependent Kubo gap renders fascinating…
Electronic properties of materials are crucial to their ability to function in a wide range of applications, from electronics and energy production to structural materials and biomedicine. Computational methods are crucial in understanding…
We study an impurity in a one-dimensional potential consisting of a harmonic and a periodic part using both the time-evolving block decimation (TEBD) algorithm and a variational ansatz. Attractive and repulsive contact interactions with a…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
BCC transition metals (TMs) exhibit complex temperature and strain-rate dependent plastic deformation behaviour controlled by individual crystal lattice defects. Classical empirical and semi-empirical interatomic potentials have limited…
Semi-empirical interatomic potentials have been developed for Al, alpha-Ti, and gamma-TiAl within the embedded atomic method (EAM) by fitting to a large database of experimental as well as ab-initio data. The ab-initio calculations were…
The topological string partition function for the neighbourhood of three spheres meeting at one point in a Calabi-Yau threefold, the so-called 'closed topological vertex', is shown to be reproduced by a simple Calabi-Yau crystal model which…
By combining ab-initio electron theory and statistical mechanics, the physical properties of the ternary intermetallic system Ni-Fe-Al in the ground state and at finite temperatures were investigated. The Ni-Fe-Al system is not only of high…
The localized f-electrons enrich the magnetic properties in rare-earth-based intermetallics. Among those, compounds with heavier 4d and 5d transition metals are even more fascinating because anomalous electronic properties may be induced by…
Machine learning interatomic potentials (MLIPs) enable large-scale atomistic simulations but remain challenged in describing mixed-valence materials where charge ordering strongly influences thermodynamic stability. Here we investigate the…
The molecular structures of the monomeric, pentacoordinated ethylchloroniobium(V) compounds Me3NbCl2 and Me2NbCl3 have been determined by gas electron diffraction (GED)and Density Functional Theory (DFT) calculations, and, for Me3NbCl2, by…
As structural and functional materials, topologically close-packed (TCP) phases of transition metal compounds offer a wide range of attractive properties. Due to their complex crystal structure and the resulting brittleness, the knowledge…
We present a comprehensive theoretical study of the electronic structures of the Yb atom and the Yb$_2$ molecule, respectively, focusing on their ground and lowest-lying electronically excited states. Our study includes various…
The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) dipeptides are investigated with a joint experimental and theoretical approach. Experimentally, valence photoelectron…
The elastic property of quantum critical quasicrystal (QC) Yb$_{15}$Al$_{34}$Au$_{51}$ is analyzed theoretically on the basis of the approximant crystal (AC) Yb$_{14}$Al$_{35}$Au$_{51}$. By constructing the realistic effective model in the…
Calcium fluoride has been widely used for light up-/down-conversion luminescence by accommodating lanthanide ions as sensitizers or activators. Especially, Yb-doped \ce{CaF2} exhibits unique defect physics, causing various effects on the…
Fermi liquid theory, the standard theory of metals, has been challenged by a number of observations of anomalous metallic behavior found in the vicinity of a quantum phase transition. The breakdown of the Fermi liquid is accomplished by…
Thompson-Lampard type calculable capacitors (TLCC) serve as electrical capacitance standards, enabling the realization of the farad in the International System of Units (SI) with a combined uncertainty on the order of one part in $10^8$.…