相关论文: Elastic properties of transition metal dioxides: X…
An investigation of U2Ti, a potentially safe and heavy metal-based storage material for radioactive tritium for fusion reactor, has been performed using pseudopotential density functional theory. The analysis of the elastic constants and…
We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic…
Using density-functional theory (DFT) we calculate the Gibbs free energy to determine the lowest-energy structure of a RuO_2(110) surface in thermodynamic equilibrium with an oxygen-rich environment. The traditionally assumed stoichiometric…
The properties of two-dimensional (2D) materials have been extensively studied and applied in various applications. Our interest is to theoretically investigate the thermal transport and thermoelectric properties of the 2D transition metal…
Rare-earth oxides (REOs) are an important class of materials owing to their unique properties, including high ionic conductivities, large dielectric constants, and elevated melting temperatures, making them relevant to several technological…
We have investigated the structural, electronic, mechanical, phononic, and superconducting properties of the Zr$_2$Ir compound with a body-centered tetragonal crystal structure using first-principles calculations. Our analysis reveals that…
Elastic properties of the solid regions of neutron star crusts and white dwarfs play an important role in theories of stellar oscillations. Matter in compact stars is presumably polycrystalline and, since the elastic properties of single…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
Different equations of state (EOS) have been used to study pressure as a function of volume compressions at a given temperature. The critical test of EOS' for solids under low compressions (<10GPa) by evaluating the pressure-volume…
We performed ab initio calculations of the elastic constants of five flexible metal-organic frameworks: MIL-53(Al), MIL-53(Ga), MIL-47 and the square and lozenge structures of DMOF-1. Tensorial analysis of the elastic constants reveal a…
The elastic properties of paramagnetic cubic B1 (c-) Cr1-xAlxN ternary alloys are studied using stress-strain and energy-strain methods within the framework of Density Functional Theory (DFT). A strong compositional dependence of the…
We introduce a model that accounts for the bipolar resistive switching phenomenom observed in transition metal oxides. It qualitatively describes the electric field-enhanced migration of oxygen vacancies at the nano-scale. The numerical…
The electronic structure of CrO_2 is critically discussed in terms of the relation of existing experimental data and well converged LSDA and GGA calculations of the electronic structure and transport properties of this half metal magnet,…
We investigate how the transition density \(\rho_{tr}\) affects hybrid constructions of the neutron-star equation of state (EoS) in which a nucleonic description at low densities is matched to a model-agnostic high-density extension based…
Transition metal diborides crystallise in the $\alpha$, $\gamma$, or $\omega$ type structure, in which pure transition metal layers alternate with pure boron layers stacked along the hexagonal [0001] axis. Here we view the prototypes as…
High critical-temperature superconductivity and large (colossal) magnetoresistances are two important electronic conducting phenomena found in transition metal oxides. High-Tc materials have applications such as superconducting magnets for…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
We have systematically studied the mechanical stability of group V transition metal carbides TMC$_2$ (TM = Hf, Ta, W, Re, Os, Ir, Pt, and Au) in the pyrite and fluorite phase, by calculating their elastic constants within the density…
EuTiO3 (ETO) is a well-known complex oxide mainly investigated for its magnetic properties and its incipient ferro-electricity. In this work, we demonstrate the realization of suspended micro-mechanical structures, such as cantilevers and…
Ru and Rh are interesting cases for comparing equations of state (EOS), because most general purpose EOS are semi-empirical, relying heavily on shock data, and none has been reported for Ru. EOS were calculated for both elements using…