German Samolyuk
YOU?
Author Swipe
View article: Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions
Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions Open
We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the …
View article: Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions
Transferable predictions of energetic and structural properties for refractory solid solution alloys across chemical compositions Open
We present a data-efficient approach to train graph neural networks (GNNs) on density functional theory (DFT) data for accurate and transferable predictions of energetic and structural properties of refractory solid solution alloys in the …
View article: Spin density wave and van Hove singularity in the kagome metal CeTi3Bi4
Spin density wave and van Hove singularity in the kagome metal CeTi3Bi4 Open
Kagome metals with van Hove singularities near the Fermi level can host intriguing quantum phenomena such as chiral loop currents, electronic nematicity, and unconventional superconductivity. However, to our best knowledge, unconventional …
View article: Improved Electrical Conductivity of Copper and Nitrogen Functionalized Carbon Nanotubes
Improved Electrical Conductivity of Copper and Nitrogen Functionalized Carbon Nanotubes Open
In this work, we investigate the electrical conductivity of carbon nanotubes (CNTs), with a particular focus on the effects of doping. Using a first-principles approach, we study the electronic structure, phonon dispersion, and electron-ph…
View article: First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures
First-principles data for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures Open
We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanad…
View article: On the origin of magnetic anisotropy in 4f-free ferromagnets based on the CaCu<sub>5</sub> structure<sup>*</sup>
On the origin of magnetic anisotropy in 4f-free ferromagnets based on the CaCu<sub>5</sub> structure<sup>*</sup> Open
Using first-principles calculations, we investigate the origin of magnetocrystalline anisotropy in a series of 4 f -electron-free intermetallics with CaCu 5 -based structures: YCo 5 , YCo 4 B, and Y 3 Co 13 B 2 . The electronic structure o…
View article: DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures
DFT calculations for solid solution niobium-tantalum-vanadium alloys with body-centered-cubic structures Open
We present four open-source datasets that provide results of density functional theory (DFT) calculations of ground-state properties of refractory solid solution binary alloys niobium-tantalum (NbTa), niobium-vanadium (NbV), tantalum-vanad…
View article: VZr_BCC_SolidSolution_128atoms_VASP6
VZr_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys vanadium-zirconium (V-Zr). The electronic structures of alloys have been calculated …
View article: NbZr_BCC_SolidSolution_128atoms_VASP6
NbZr_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-zirconium (Nb-Zr). The electronic structures of alloys have been calculated …
View article: Exploring Cr and molten salt interfacial interactions for molten salt applications
Exploring Cr and molten salt interfacial interactions for molten salt applications Open
Studying the morphological, chemical and structural evolution of Cr in molten salt provides insight into metal–molten salt interfacial behaviors.
View article: TaZr_BCC_SolidSolution_128atoms_VASP6
TaZr_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-zirconium (Ta-Zr). The electronic structures of alloys have been calculated…
View article: A set of moment tensor potentials for zirconium with increasing complexity
A set of moment tensor potentials for zirconium with increasing complexity Open
Machine learning force fields (MLFFs) are an increasingly popular choice for atomistic simulations due to their high fidelity and improvable nature. Here, we propose a hybrid small-cell approach that combines attributes of both offline and…
View article: NbV_BCC_SolidSolution_128atoms_VASP6
NbV_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-vanadium (Nb-V). The electronic structures of alloys have been calculated us…
View article: TaV_BCC_SolidSolution_128atoms_VASP6
TaV_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys tantalum-vanadium (Tanu-V). The electronic structures of alloys have been calculated…
View article: NbTa_BCC_SolidSolution_128atoms_VASP6
NbTa_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution binary alloys niobium-tantalum (Nb-Ta). The electronic structures of alloys have been calculated u…
View article: NbTaV_BCC_SolidSolution_128atoms_VASP6
NbTaV_BCC_SolidSolution_128atoms_VASP6 Open
We performed density functional theory (DFT) calculations for body-centered-cubic (BCC) structures with 128 lattices sites of solid solution ternary alloys niobium-tantalum-vanadium (Nb-Ta-V). The first-principle code that has been used to…
View article: Native and radiation induced point defects in AlN and Sc-doped AlN
Native and radiation induced point defects in AlN and Sc-doped AlN Open
Herein, we have performed first-principles calculations to investigate the electronic structure, configurations, formation, and binding energies of native and radiation induced point defects in pristine and Sc-doped wurtzite AlN. For the n…
View article: Insulating antiferromagnetism in VTe
Insulating antiferromagnetism in VTe Open
Here, we report a detailed theoretical and experimental study on the vanadium monotelluride VTe, which crystallizes in the NiAs hexagonal structure. First-principles calculations reveal a complex hierarchy of magnetic interactions and ener…
View article: Damped Dirac magnon in the metallic kagome antiferromagnet FeSn
Damped Dirac magnon in the metallic kagome antiferromagnet FeSn Open
The kagome lattice is a fertile platform to explore topological excitations with both Fermi-Dirac and Bose-Einstein statistics. While relativistic Dirac fermions and flat bands have been discovered in the electronic structure of kagome met…
View article: A Catastrophic Charge Density Wave in BaFe<sub>2</sub>Al<sub>9</sub>
A Catastrophic Charge Density Wave in BaFe<sub>2</sub>Al<sub>9</sub> Open
Charge density waves (CDW) are modulations of the electron density and the\natomic lattice that develop in some crystalline materials at low temperature.\nWe report an unusual example of a CDW in BaFe$_2$Al$_9$ below 100 K. In\ncontrast to…
View article: Anisotropic spin waves and unusual exchange couplings in Weyl semimetal Co3Sn2S2
Anisotropic spin waves and unusual exchange couplings in Weyl semimetal Co3Sn2S2 Open
Co$_{3}$Sn$_{2}$S$_{2}$ is a newly discovered magnetic Weyl semimetal with a kagome lattice of cobalt ions that exhibits tunable magnetic orderings coupled to quantum transport properties. Determination of the magnetic interactions in the …
View article: Unusual exchange couplings and intermediate temperature Weyl state in Co3Sn2S2
Unusual exchange couplings and intermediate temperature Weyl state in Co3Sn2S2 Open
Understanding the magnetism and its possible correlations to the topological properties has emerged as a forefront and difficult topic in studying magnetic Weyl semimetals. Co$_{3}$Sn$_{2}$S$_{2}$ is a newly discovered magnetic Weyl semime…