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View article: Th:LiCAF DFT Relaxations
Th:LiCAF DFT Relaxations Open
This dataset was generated with VASP and contains OUTCAR files for 1625 relaxations. The paper for this work was published in Adv. Theory Simul. (2022). Relaxations in the folder "not_converged" did not reach the convergence criterion for …
View article: Th:LiCAF DFT Relaxations
Th:LiCAF DFT Relaxations Open
This dataset was generated with VASP and contains OUTCAR files for 1625 relaxations. The paper for this work was published in Adv. Theory Simul. (2022). Relaxations in the folder "not_converged" did not reach the convergence criterion for …
View article: Band Gap Calculations for Thorium‐Doped LiCAF
Band Gap Calculations for Thorium‐Doped LiCAF Open
The large band gap insulator LiCaAlF 6 (LiCAF) has been proposed as a possible host crystal for future realizations of a solid‐state based thorium‐229 nuclear clock, due to its excellent optical transmission in the vacuum ultraviolet range…
View article: Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes
Ab-Initio Study of Calcium Fluoride Doped with Heavy Isotopes Open
Precision laser spectroscopy of the 229-thorium nuclear isomer transition in a solid-state environment would represent a significant milestone in the field of metrology, opening the door to the realization of a nuclear clock. Working towar…
View article: Longitudinal fluctuations of Co spin moments and their impact on the Curie temperature of the Heusler alloy Co2FeSi
Longitudinal fluctuations of Co spin moments and their impact on the Curie temperature of the Heusler alloy Co2FeSi Open
The magnetism of the full Heusler alloy Co2FeSi with its high magnetic ordering temperature is studied on a first-principles basis employing the disordered local moment approximation, the magnetic force theorem and single-site spin fluctua…
View article: DFT calculation of <sup>229</sup> thorium-doped magnesium fluoride for nuclear laser spectroscopy
DFT calculation of <sup>229</sup> thorium-doped magnesium fluoride for nuclear laser spectroscopy Open
The 229 thorium nucleus has an extremely low-energy isomeric state that could be manipulated with light in the vacuum ultraviolet (VUV) range. Recent measurements based on internal conversion electrons place the isomer energy at 8.28(17) e…
View article: First-principle based simulations of longitudinal spin-fluctuations in metals and integration in classical space with variable spin amplitude
First-principle based simulations of longitudinal spin-fluctuations in metals and integration in classical space with variable spin amplitude Open
The use of the classical Heisenberg model which incorporates only transverse spin degrees of freedom has only limited success for description of the metallic magnetism at finite temperature, since temperature and magnetic disorder induced …
View article: Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments
Correlated excited states in the narrow band gap semiconductor FeSi and antiferromagnetic screening of local spin moments Open
The physical properties of the semiconductor FeSi with very narrow band gap,\nanomalous behavior of the magnetic susceptibility and metal-insulator\ntransition at elevated temperatures attract gross interest due to the still\ncontroversial…
View article: Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations
Suppression of material transfer at contacting surfaces: the effect of adsorbates on Al/TiN and Cu/diamond interfaces from first-principles calculations Open
The effect of monolayers of oxygen (O) and hydrogen (H) on the possibility of material transfer at aluminium/titanium nitride (Al/TiN) and copper/diamond (Cu/Cdia) interfaces, respectively, were investigated within the framework of density…
View article: Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt
Influence of antisite defects and stacking faults on the magnetocrystalline anisotropy of FePt Open
We present density functional theory (DFT) calculations of the magnetic anisotropy energy (MAE) of FePt, which is of great interest for magnetic recording applications. Our data, and the majority of previously calculated results for perfec…
View article: Solid-state electron spin lifetime limited by phononic vacuum modes
Solid-state electron spin lifetime limited by phononic vacuum modes Open
Longitudinal relaxation is the process by which an excited spin ensemble decays into its thermal equilibrium with the environment. In solid-state spin systems relaxation into the phonon bath usually dominates over the coupling to the elect…
View article: Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films
Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films Open
We present phonon dispersions, element-resolved vibrational density of states\n(VDOS) and corresponding thermodynamic properties obtained by a combination of\ndensity functional theory (DFT) and nuclear resonant inelastic X-ray scattering\…
View article: Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films
Impact of lattice dynamics on the phase stability of metamagnetic FeRh: Bulk and thin films Open
We present phonon dispersions, element-resolved vibrational density of states (VDOS) and corresponding thermodynamic properties obtained by a combination of density functional theory (DFT) and nuclear resonant inelastic X-ray scattering (N…
View article: The electronic and magnetic properties of anion doped (C, N, S) GaFeO3; an ab initio DFT study
The electronic and magnetic properties of anion doped (C, N, S) GaFeO3; an ab initio DFT study Open
In this study we present ab initio DFT calculations performed on stoichiometric and anion doped GaFeO3 substituting O by a C, N and S atom, respectively. Stoichiometric GaFeO3 has an antiferromagnetic (AFM) ground state. The Fe atoms of th…