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In this work, the elastic and thermodynamic properties of Pt$_{3}$Al under high pressure are investigated using density functional theory within the generalized gradient approximation. The results of bulk modulus and elastic constants at…
We have investigated the phonon, elastic and thermodynamic properties of L1$_{2}$ phase Al$_{3}$Ta by density functional theory approach combining with quasi-harmonic approximation model. The results of phonon band structure shows that…
Topological materials ranging from topological insulators to semimetals host many novel quantum phenomena including quantum spin Hall effect and topological Fermi arcs. Transitions between these topological phases have attracted much…
First principles density functional calculations of the electronic and magnetic properties of spinel-structure LiV$_{2}$O$_{4}$ have been performed using the full potential linearized augmented planewave method. The calculations show that…
$\beta$-Si$_{6-z}$Al$_{z}$O$_{z}$N$_{8-z}$ is a prominent example of systems suitable as hosts for creating materials for light-emitting diodes. In this work, the electronic structure of a series of ordered and disordered…
Ignited by the discovery of the metal-insulator transition, the behaviour of low-disorder two-dimensional (2D) electron systems is currently the focus of a great deal of attention. In the strongly-interacting limit, electrons are expected…
The elastic properties of the Zr$_{50}$Cu$_{40}$Ag$_{10}$ metallic alloy, such as the bulk modulus $B$, the shear modulus $G$, the Young's modulus $E$ and the Poisson's ratio $\sigma$, are investigated by molecular dynamics simulation in…
Complex materials encompassing different phases of matter can display new photoinduced metastable states differing from those attainable under equilibrium conditions. These states can be realized when energy is injected in the material…
Topological nodal-line semimetals are characterized by symmetry-protected one-dimensional band-touching lines or loops, which give rise to their peculiar Fermi surfaces at low energies. Furthermore, if time-reversal or inversion symmetry…
We present a comprehensive first-principles study of the structural and elastic properties of 2H-MX$_2$ transition metal dichalcogenides (TMDs) (M = W, Mo, Ta, Nb; X = S, Se). Using density functional theory with various van der Waals…
For a material that is a half-metal, there should exist a range of compositions for half-metallicity. This compositional range can be expressed in terms of electron count and computed. We investigate electronic and magnetic properties of…
Sheared multi-component bulk metallic glasses are characterized by both chemical and structural disorder that define their properties. We investigate the behavior of the local, microstructural elastic modulus across the plastic yielding…
Several experiments have demonstrated the existence of an electro-mechanical effect in many biological tissues and hydrogels, and its actual influence on growth, migration, and pattern formation. Here, to model these interactions and…
Materials either have a high hardness or excellent ductility, but rarely both at the same time. Mo$_2$BC is one of the only crystalline materials that simultaneously has a high Vickers hardness and is also relatively ductile. The origin of…
We report a detailed study of the electronic structure of the MgB$_{2}$ with different lattice constants by using the full-potential linearized augmented plane wave(FPLAPW) method. It is found that the lattice parameters have great effect…
The electronic structures of Ba(Fe,Ru)$_2$As$_2$ and Sr(Fe,Ir)$_2$As$_2$ are investigated using density functional calculations. We find that these systems behave as coherent alloys from the electronic structure point of view. In…
Brittle topologically close-packed precipitates form in many advanced alloys. Due to their complex structures little is known about their plasticity. Here, we present a strategy to understand and tailor the deformability of these complex…
The effect of strong anisotropy on the Fermi line of a system of correlated electrons is studied in two space dimensions, using renormalization group techniques. Inflection points change the scaling exponents of the couplings, enhancing the…
An electronic quantity, the correlation strength, is defined as a necessary step for understanding the properties and trends in strongly correlated electronic materials. As a test case, this is applied to the different phases of elemental…
The origin of the charge density wave in TaTe$_4$ is discussed on the basis of a first-principles DFT analysis of the Fermi surface, electron-hole response function, phonon band structure of the average structure and structural optimization…