Related papers: First Principles Study of SnO Under High Pressure
The first-principles FLAPW-GGA calculations of the elastic properties of recently discovered superconducting LiFeAs are reported. The independent elastic constants (Cij), bulk modulus, compressibility, and shear modulus are evaluated and…
Polycrystalline samples and single crystals of SmFeAs1-xPxO1-y were synthesized and grown employing different synthesis methods and annealing conditions. Depending on the phosphorus and oxygen content, the samples are either magnetic or…
The Janus structure, by combining properties of different transition metal dichalcogenide (TMD) monolayers in a single polar material, has attracted increasing research interest because of their particular structure and potential…
Recent experiments demonstrate a "robust superconductivity phenomenon" in niobium-based alloys, where the superconducting state remains intact and the critical temperature ($T_c$) is largely unaffected by external pressure well above tens…
Tin monoxide (SnO) is a p-type oxide semiconductor whose electronic properties can be widely modified via atomic-scale engineering. Using density functional theory, we investigate the electronic and magnetic properties of transition-metal…
We propose a methodology for the rheological characterization of a semisolid metal slurry using experimental squeeze flow data. The slurry is modeled as a structural thixotropic viscoplastic material, obeying the regularized…
Liquid metals at extreme pressures and temperatures are widely interested in the high-pressure community. Based on density functional theory molecular dynamics, we conduct first-principles investigations on the equation of state (EOS) and…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
Higher-order phonon scatterings beyond fourth order remain largely unexplored despite their potential importance in strongly anharmonic materials at elevated temperatures. We develop a theoretical formalism for first-principles calculation…
In this study, using the density functional theory, we have investigated the bulk physical properties like structural, electronic band structure, elastic properties, thermal properties, optical properties and bonding features of AlPO4…
We make measurements of power spectral density of the microwave voltage emitted by a spin torque nano-oscillator (STNO) and compare our experimental results to predictions of an analytic theory of a single-mode STNO dynamics by V. S.…
We study the slow dynamics of salol by varying both temperature and pressure using photon correlation spectroscopy and pressure-volume-temperature measurements, and compare the behavior of the structural relaxation time with equations…
We present a fully first-principles method for superconducting thin films. The layer dependent phonon spectrum is calculated to determine the layer dependence of the electron-phonon coupling for such systems, which is coupled to the…
Semiconductor spin noise spectroscopy (SNS) has emerged as a unique experimental tool that utilizes spin fluctuations to provide profound insight into undisturbed spin dynamics in doped semiconductors and semiconductor nanostructures. The…
In this work, we present an empirical force field for hexagonal boron nitride (hBN) monolayers, derived via a bottom-up strategy from first principles calculations. We aim to deliver a simple analytical force field for boron nitride which…
We investigate the conduction-band structure and electron mobility in rocksalt ScN based on density functional theory. The first-principles band structure allows us to obtain band velocities and effective masses as a function of energy.…
We have performed ab-initio calculations using plane-wave ultraviolet pseudopotential technique based on the density-functional theory (DFT) to study the structural, mechanical, electronic, optical and thermodynamic properties of…
We present a model to study Young's modulus and Poisson's ratio of the composite material of amorphous nanowires. It is an extension of the model derived by two of us [Da Fonseca and Galvao, Phys. Rev. Lett. 92, 175502 (2004)] to study the…
The mechanical properties of a neutron star crust, such as breaking strain and shear modulus, have implications for the detection of gravitational waves from a neutron star as well as bursts from Soft Gamma-ray Repeaters (SGRs). These…
Characterizing the elastic properties of soft materials through bulge testing relies on accurate measurement of deformation, which is experimentally challenging. To avoid measuring deformation, we propose a hydrodynamic bulge test for…