相关论文: Fully analytic valence force field model for the e…
We carried out high-pressure resistivity and Hall-effect measurements in single crystals of CdTe and ZnTe up to 12 GPa. Slight changes of transport parameters in the zincblende phase of CdTe are consitent with the shallow character of donor…
An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent…
In this paper we present a modeling approach to bridge the atomistic with macroscopic scales in crystalline materials. The methodology combines identification and modeling of the controlling unit processes at microscopic level with the…
We studied the structural, dynamical properties and melting of a quasi-one-dimensional system of charged particles, interacting through a screened Coulomb potential. The ground state energy was calculated and, depending on the density and…
First-principles calculations were performed, and the results from the study of structural, electronic and elastic properties of zincblende III-arsenide binary compounds (BAs, AlAs, GaAs and InAs) are presented. These properties have been…
Expressions are obtained for force and couple densities and stress tensors in macroscopic models for nematic liquid crystals subjected to electric fields. The coupling between the liquid crystal orientational properties and the electric…
The structural, dynamical, and thermodynamical properties of diamond, graphite and layered derivatives (graphene, rhombohedral graphite) are computed using a combination of density-functional theory (DFT) total-energy calculations and…
An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…
An elastic anomaly, observed in the heavy fermi liquid state of Ce alloys (for example, CeCu$_6$ and CeTe), is analyzed by using the infinite-$U$ Anderson lattice model. The four atomic energy levels are assumed for f-electrons. Two of them…
The two-field vibroacoustic finite-element (FE) model requires a relatively large number of degrees of freedom compared to the monophysics model, and the conventional force identification method for structural vibration can be adjusted for…
We investigate the nonlinear vibrations of a functionally graded dielectric elastomer plate subjected to electromechanical loads. We focus on local and global dynamics in the system. We employ the Gent strain energy function to model the…
The main aim of the present work is to estimate the effective elastic stiffnesses of a two-phase diamond/$\beta$-SiC composite thin film that is fabricated by chemical vapor deposition. The parameters of linear elasticity are determined by…
Amorphous solids, which show characteristic differences from crystals, are common in daily usage. Glasses, gels, and polymers are familiar examples, and polymers are particularly important in terms of their role in construction and…
We present a crystal field theory of transition metal impurities in semiconductors in a trigonally distorted tetrahedral coordination. We develop a perturbative scheme to treat covalency effects within the weak ligand field case (Coulomb…
The phase-field crystal model (PFC) describes crystal structures at diffusive timescales through a periodic order parameter representing the atomic density. One of its main features is that it naturally incorporates elastic and plastic…
Group theoretical methods and ${\bf k}\cdot{\bf p}$ theory are combined to determine spin-dependent contributions to the effective conduction band Hamiltonian. To obtain the constants in the effective Hamiltonian, in general all invariants…
A new method for direct evaluation of both crystalline structure, bulk modulus B_0, and bulk-modulus pressure derivative B'_0 of solid materials with complex crystal structures is presented. The explicit and exact results presented here…
Using the Wentzel-Kramers-Brillouin method, we derive a modified form of the Thomas-Fermi approximation to electron density. This new result enables us to calculate the details of the self-consistent ion cores, as well as the ionization…
Understanding the mechanisms behind high-$T_{c}$ Type-II superconductors (SC) is still an open task in condensed matter physics. One way to gain further insight into the microscopic mechanisms leading to superconductivity is to study the…
We describe a theoretical and computational approach to calculate the vibrational, elastic, and thermal properties of materials from the low-temperature quantum regime to the high-temperature anharmonic regime. This approach is based on…