Related papers: Point defects stabilise cubic Mo-N and Ta-N
In a rapidly changing shape phase region, the presence of shape coexistence and its possible impact on the decay modes and half$-$lives, has been explored in astrophysically interesting Mo and Ru isotopes, in an extensive study within the…
First principles calculations have given a new insight into the energies of point defects in many different materials, information which cannot be readily obtained from experiment. Most such calculation are done at zero Kelvin, with the…
We establish a condition for the perturbative stability of zero energy nodal points in the quasi-particle spectrum of superconductors in the presence of coexisting \textit{commensurate} orders. The nodes are found to be stable if the…
Although Niobium is a well characterized material it still shows some anomalies that are not yet understood. Therefore we revisit its metastable phases using density functional theory. First, we systematically compare energies and ground…
Machine Learning (ML) techniques are revolutionizing the way to perform efficient materials modeling. Nevertheless, not all the ML approaches allow for the understanding of microscopic mechanisms at play in different phenomena. To address…
In this work, we report an ab initio investigation based on density functional theory of the structural, energetic and electronic properties of 2D layered chalcogenides compounds based in the combination of the transition-metals (Ti, Zr,…
The relative energetic stability of the structural phases of common antiferromagnetic transition-metal oxides (MnO, FeO, CoO, and NiO) within the semilocal and hybrid density functionals are fraught with difficulties. In particular, MnO is…
The stability of the fundamental defects of an unstretchable flat sheet is examined. This involves expanding the bending energy to second order in deformations about the defect. The modes of deformation occur as eigenstates of a…
We report results of \textit{ab-initio} calculations of the ferromagnetic Heusler alloy Ni-Mn-Ga. Particular emphasis is placed on the stability of the low temperature tetragonal structure with $c/a = 0.94$. This structure cannot be derived…
Several approaches have been used to investigate the impact of Nitrogen (N) on the electronic structure of GaAs$_{1-x}$N$_{x}$ alloys, however, there is no agreement between theory and experiments about the importance of the different N…
Topological objects resulting from symmetry breakdown may be either stable or metastable depending on the pattern of symmetry breaking. However, if they acquire zero-energy modes of fermions, and in the process acquire non-integer fermionic…
We consider the Ginzburg-Landau Hamiltonian with a cubic-symmetric quartic interaction and compute the renormalization-group functions to six-loop order in d=3. We analyze the stability of the fixed points using a Borel transformation and a…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Some ternary TM nitrides are predicted to adopt layered structures that make them interesting for thermoelectric conversion and quantum materials applications. Synthesis of TM ternary nitride films by physical vapor deposition often favors…
We compute renormalization group fixed points and their spectrum in an ultralocal approximation. We study a case of two competing non-trivial fixed points for a three-dimensional real $N$-component field: the O(N)-invariant fixed point…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
We report a structural study of the Weyl semimetals TaAs, TaP, NbP, and NbAs, utilizing diffraction techniques (single crystal x-ray diffraction and energy dispersive spectroscopy) and imaging techniques (transmission electron…
A continuum theory is employed to numerically study the equilibrium orientation and defect structures of a circular cylindrical particle with flat ends under a homeotropic anchoring condition in a uniform nematic medium. Different aspect…
Using density-functional-theory calculations, we have identified new stable configurations for tri-, tetra-, and penta-vacancies in silicon. These new configurations consist of combinations of a ring-hexavacancy with three, two, or one…
We have combined ab initio molecular dynamics with the intrinsic reaction coordinate in order to investigate the mechanisms of stability and pyrolysis of N$_{4}$-- N$_{120}$ fullerene-like nitrogen cages. The stability of the cages was…