相关论文: First principles calculations of monolayer compres…
We develop a general and unified first-principles theory of piezoelectric and flexoelectric tensor, formulated in such a way that the tensor elements can be computed directly in the context of density-functional calculations, including…
Electronic and lattice properties of MgB{$_2$} under uniaxial and hydrostatic compression are calculated. Lattice properties are optimized automatically by using the first-principles molecular dynamics (FPMD) method. Features of the…
We have carried out a first principles study of the elastic properties and electronic structure for two room-temperature stable Pt silicide phases, tetragonal alpha-Pt_2Si and orthorhombic PtSi. We have calculated all of the equilibrium…
Lattice dynamics for several ordered supercells with composition PbMg1/3Nb2/3O (PMN) were calculated with first-principles frozen phonon methods. Nominal symmetries of the supercells studied are reduced by lattice instabilities. Lattice…
The crystal structure, stability, electronic and optical properties of the Ta$_2$NiSe$_5$ monolayer have been investigated using first-principles calculations in combination with the Bethe-Salpeter equation. The results show that it is…
First principles FLAPW- GGA calculations have been performed to predict the structural, electronic, cohesive and magnetic properties for hexagonal WC doped with all 3d metals. The optimized lattice parameters, density of states, cohesive…
By using a first-principles approach, monolayer PbI$_2$ is found to have great potential in thermoelectric applications. The linear Boltzmann transport equation is applied to obtain the perturbation to the electron distribution by different…
We report on first principles calculations of superconductivity in a single layer of lead on a silicon substrate including a full treatment of phononic and RPA screened coulomb interactions within the parameter free framework of Density…
In the first-principles bulk-layer model the superlattice structure and polarization are determined by first-principles computation of the bulk responses of the constituents to the electrical and mechanical boundary conditions in an…
An algorithm for first-principles electronic structure calculations having a computational cost which scales linearly with the system size is presented. Our method exploits the real-space localization of the density matrix, and in this…
We present details of our effective computational methods based on the real-space finite-difference formalism to elucidate electronic and magnetic properties of the two-dimensional (2D) materials within the framework of the density…
The equilibrium properties of hard rod monolayers are investigated in a lattice model (where position and orientation of a rod are restricted to discrete values) as well as in an off--lattice model featuring spherocylinders with continuous…
First-principles electronic-structure computes the lattice and elastic constants of single-crystal TiB and NbB and changes with Nb, Ti, Al, and V solutes. The data is built into an interpolation formula for lattice and elastic constants of…
We report first principles calculations of the phonon dispersions of PbTe both for its observed structure and under compression. At the experimental lattice parameter we find a near instability of the optic branch at the zone center, in…
We have performed a first principles study of structural, mechanical, electronic, and optical properties of orthorhombic Sb2S3 and Sb2Se3 compounds. The calculations have been carried out within the local density approximation using norm…
Elastic properties of Ti based \beta-alloy were studied by the method of the model structure first principle calculations. Concentrational dependence of Young modulus for the binary \beta-alloy Ti-Nb was discovered. It is shown that…
First-principles calculations combining density functional theory and many-body perturbation theory can provide microscopic insight into the dynamics of electrons and phonons in materials. We review this theoretical and computational…
We adopt a Quality by Design (QbD) paradigm to better control the mechanical properties of tablets. To this end, the effect of particle size distribution, lubricant concentration, and mixing time on the tensile strength and elastic modulus…
In developing organisms, internal cellular processes generate mechanical stresses at the tissue scale. The resulting deformations depend on the material properties of the tissue, which can exhibit long-ranged orientational order and…
Using calculations from first principles we have investigated the lattice thermal conductivity of ideal mono- and bi-layer graphene sheets. Our results demonstrate that the intrinsic thermal conductivity of both mono- and bi-layer graphene…