Related papers: Ab initio screening of metallic MAX ceramics for a…
Three new phases of ternary transitional metal carbides, namely MAX phases, Nb4SiC3, Nb4GeC3 and Nb4GaC3 were proposed by means of density functional theory, and they were all predicted to be mechanically stable. It was figured out that the…
The extensive ab initio total energy calculations using the VASP-PAW method with the generalized gradient approximation (GGA) for the exchange-correlation potential are applied to systematic investigation of structural, electronic and…
Using first-principles calculations based on density functional theory and non-equilibrium Green's functions, we characterized the effect of surface termination on the electronic transport properties of nanoscale Cu slabs. With ideal, clean…
The electric conductivities in glass phases of three-dimensional (3D) granular superconductors in magnetic fields are examined based on a quantum disordered Josephson-junction array. A correct inclusion of the Ohmic dissipative dynamics…
Considerable progress has been made over the last decade in understanding the phenomenological properties of the cuprate high-T$_{c}$ superconductors and in producing well characterized high quality materials. Nevertheless, the pairing…
The magnetic tunnel junction is a cornerstone of spintronic devices and circuits, providing the main way to convert between magnetic and electrical information. In state-of-the-art magnetic tunnel junctions, magnesium oxide is used as the…
Various bandstructure engineering methods have been studied to improve the performance of graphitic transparent conductors; however none demonstrated an increase of optical transmittance in the visible range. Here we measure in situ optical…
A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…
In cuprate superconductors, tunneling between planes makes possible three-dimensional coherent transport. However, the interlayer tunnelling amplitude is reduced when an order-parameter phase gradient between planes is established. As such,…
Semiconductor nanowires have opened new research avenues in quantum transport owing to their confined geometry and electrostatic tunability. They have offered an exceptional testbed for superconductivity, leading to the realization of…
An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…
Both cuprates and iron-based superconductors demonstrate nematicity, defined as the spontaneous breaking of rotational symmetry in electron systems. The nematic state can play a role in the high-transition-temperature superconductivity of…
Recent molecular dynamics simulation methods have enabled thermal conductivity of bulk materials to be estimated. In these simulations, periodic boundary conditions are used to extend the system dimensions to the thermodynamic limit. Such a…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
In this work, both thermal and electrical transport properties of diamond$-$cubic Si (Si$-$I) and metastable R8 phase of Si (Si$-$XII) are comparatively studied by using first$-$principles calculations combined with Boltzmann transport…
The inherent trade-off between ultra-low thermal conductivity and high mechanical rigidity in natural materials limits their utility in advanced applications. Inspired by the unique architecture of layered honeycomb structures, this study…
One of the major industrial challenges is to profit from some fascinating physical features present at the nanoscale. The production of dissipationless nanoswitches (or nanocontacts) is one of such attractive applications. Nevertheless, the…
Binary ruthenium pnictides, RuP and RuAs, with an orthorhombic MnP structure, were found to show a metal to a non-magnetic insulator transition at TMI = 270 K and 200 K, respectively. In the metallic region above TMI, a structural phase…
We show that the resistive anisotropy of an anisotropic medium is determined by the ratio of the phase coherence lengths. In layered crystals in which the interlayer transport is incoherent, the out-of-plane phase coherence length is fixed…
MAX phases have great potential under demands of both high-temperature and high-stress performance, with their mixed atomic bonding producing the temperature and oxidation resistance of ceramics with the mechanical resilience of metals.…