[PDF] Top 20 Ab initio study on the magnetostructural properties of MnAs
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Ab initio study on the magnetostructural properties of MnAs
... experimental properties of MnAs is presented and a brief description of the existing phenomeno- logical models is ...our ab initio calculations are presented and compared to experiments and ... See full document
14
A Study by Ab Initio Calculation of Structural and Electronic Properties of Semiconductor Nanostructures Based on ZnSe
... The fundamental reason for the study of the electronic charge density is to understand the nature of the chemical bond and their properties. Indeed, it explains the charge transfer between the atoms ... See full document
13
Ab initio electronic properties of dual phosphorus monolayers in silicon
... to study the simplest case of interacting device components, namely two P-doped single monolayers (bilayers) ...of ab initio mod- elling it is currently not possible to treat the disor- dered ... See full document
10
Electronic and structural study of hexagonal TiC nanowires: ab initio study
... potential candidate in wide variety of application [1] in nanotechnology, electro- optical, mechanical and many more fields of academic to industry[2-3]. The research of nanotechnology is not much older than other but ... See full document
8
Ab Initio Calculations Study of Structural and Electronic Properties of Ternary Alloy AlxIn1–xAs
... An effective mass is an important material parameter describing most of carrier transport properties in semi- conductors [49,50]. Its importance becomes recently even greater as the technology of optoelectronic ... See full document
10
Ab Initio Computations of Electronic, Transport, and Related Properties of Chromium Disilicide (CrSi2)
... mented plane wave method (LAPW) and a local density approximation (LDA) potential. Mattheiss [39] used a scalar-relativistic version of the linear aug- mented-plane-wave (LAPW) method and obtained an indirect band gap of ... See full document
16
Ab Initio Study of Structural and Electronic Properties of (ZnO)n “Magical” Nanoclusters n = (34, 60)
... The main methods of studying the electronic proper- ties of atomic clusters are quantum mechanics methods, such as restricted and unrestricted Hartree-Fock method, the density functional theory, and molecular dy- namics. ... See full document
6
Ab Initio Calculations on Structural, Electronic and Optical Properties of ZnO in Wurtzite Phase
... Self-consistent ab initio calculations are performed on the structural, electronic and optical pro- perties of wurtzite ...to study the ground state ...optical properties, including the real ... See full document
18
DETERMINATION OF DIFFERENT OPTICAL PROPERTIES FOR CUBIC TITANIUM DIOXIDE: AN AB – INITIO APPROACH
... plished if study on the dielectric properties of it is carried out. As in Eq. (1), the imaginary part, that is the complex dielectric constant ε 2 , consists of two parts: one due to intraband transition of ... See full document
10
Orbital free ab initio study of static and dynamic properties of some liquid transition metals
... dynamic properties of liquid transion metals rather well and we expect that application of the KS-AIMD simula- tion method for these systems might improve results ... See full document
6
Ab Initio Study of Structural and Electronic Properties of Barium Chalcogenide Alloys
... II-VI compounds have attracted great interest due to their potential applications in fields of light-emitting diodes (LEDs) and laser diodes (LDs) [1]. As important members of II-VI compounds, the Barium ... See full document
7
Ab Initio Study of Defects in CdMnTe: Electronic Structure and Related Properties
... Semimagnetic semiconductors (SMS) are the new class materials, including the properties of both ordinary and magnetic semiconductors. The main qualitative difference between SMS and ordinary semiconductors is the ... See full document
9
Orbital-free ab initio molecular dynamics study of the static structure and dynamic properties of the free liquid surface of Sn
... and its FT into the frequency domain is the dynamic structure factor, S(q; !). The symmetry of the system denes a special direction, the z-axis, around which the properties must show cylindrical symmetry. We are ... See full document
8
Ab-initio study of several static and dynamic properties of liquid palladium and platinum
... simulation study on several static and dynamic properties of liquid Palladium (l-Pd) and Platinum (l-Pt) at thermodynamic states near their respective triple ... See full document
7
Electronic and Optical Properties of Rare Earth Oxides: Ab Initio Calculation
... the ab-initio total-energy and molecular-dy- namics program VASP (Vienna ab-initio simulation program) developed at the Faculty of Physics of the Uni- versity of Vienna [6]-[9] within the ... See full document
8
Vibrational Spectra of Aniline in Gas Phase: An Ab-Initio Study
... of the correlation between the motions of the electrons within a molecular systems especially that arising between electrons of opposite spin that remains uncorrelated. On the other hand the DFT approach is based upon a ... See full document
7
Implicit and explicit host effects on excitons in pentacene derivatives
... Solvent environments can be simulated implicitly by the inclusion of a dielectric medium but, as Bogatko et al. found with their TDDFT study, the impact this has upon the ex- citation spectrum is limited [? ]. ... See full document
25
Development and application of techniques for the acquisition of ultra-wideline solid-state NMR spectra
... personal study and research purposes only, in accordance with the Canadian Copyright Act and the Creative Commons license—CC BY-NC-ND (Attribution, Non-Commercial, No Derivative ... See full document
166
Ab Initio Calculations of Optical Properties of TlBr and TlCl Radiation Detectors
... on ab initio calculations of the optical properties of TlBr and TlCl binary semiconductor compounds using the self-consistent scalar relativistic full potential linear augmented plane wave band ... See full document
7
Ab Initio and DFT Study of Uracil Water Complexes
... using ab initio method:-(i) MP2 [11]and hybrid density functional theory (DFT) methods- (ii) B3LYP which uses Becke’s three-parameter functional [12-14] with nonlocal correlation provided by Lee–Young–Parr ... See full document
7
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