Preferred Language
Articles
/
3RYqFIcBVTCNdQwCKzTN
DFT + U and ab initio atomistic thermodynamics approache for mixed transitional metallic oxides: A case study of CoCu 2 O 3 surface terminations
...Show More Authors

This study develops a systematic density functional theory alongside on-site Coulomb interaction correction (DFT + U) and ab initio atomistic thermodynamics approachs for ternary (or mixed transitional metal oxides), expressed in three reservoirs. As a case study, among notable multiple metal oxides, synthesized CoCu2O3 exhibits favourable properties towards applications in solar, thermal and catalytic processes. This progressive contribution applies DFT + U and atomistic thermodynamic approaches to examine the structure and relative stability of CoCu2O3 surfaces. Twenty-five surfaces along the [001], [010], [100], [011], [101], [110] and [111] low-Miller-indices, with varying surface-termination configurations were selected in this study. The results portray satisfactory geometrical parameters for bulk CoCu2O3, and a band gap of 1.25 e V. Furthermore, we clarified the stoichiometrically balanced inverted (010)CoCuO, and the non-stoichiometric (001)CuOCu, (001)CoOCo, (110)OCoO and (110)CoOCu surface terminations as the most stable configurations, out of which, the (001)CuOCu shows the optimum stability in ambient conditions. The systematic approach applied in this study should prove instrumental for the analysis of other 3-element multicomponent systems. To the best of our knowledge, the present study is the first to report DFT + U analysis to any 3-multicompnent systems with two of them requires inclusion of U treatment (i.e., f- and d- orbitals) in the electronic structure calculations.

Scopus Clarivate Crossref
View Publication
Publication Date
Sun Jun 12 2011
Journal Name
Baghdad Science Journal
Study of optical properties for Ge - GaAs Heterojunction
...Show More Authors

View Publication Preview PDF
Crossref
Publication Date
Mon Oct 01 2018
Journal Name
Iraqi Journal Of Physics
The study of nuclear structure for some nuclei
...Show More Authors

 An analytical form of the ground state charge density distributions
for the low mass fp shell nuclei ( 40  A  56 ) is derived from a
simple method based on the use of the single particle wave functions
of the harmonic oscillator potential and the occupation numbers of
the states, which are determined from the comparison between theory
and experiment.
For investigating the inelastic longitudinal electron scattering form
factors, an expression for the transition charge density is studied
where the deformation in nuclear collective modes is taken into
consideration besides the shell model space transition density. The
core polarization transition density is evaluated by adopting the
shape of Tass

... Show More
View Publication Preview PDF
Crossref
Publication Date
Sun Sep 01 2013
Journal Name
Baghdad Science Journal
Theoretical Study of Thermal Cracking For Acenaphthylene Molecule
...Show More Authors

Density Functional Theory (DFT) calculations were carried out to study the thermal cracking for acenaphthylene molecule to estimate the bond energies for breaking C8b-C5a , C5a-C5 , C5-C4 , and C5-H5 bonds as well as the activation energies. It was found that for C8b-C5a , C5-C4 , and C5-H5 reactions it is often possible to identify one pathway for bond breakage through the singlet or triplet states. The atomic charges , dipole moment and nuclear – nuclear repulsion energy supported the breakage bond .Also, it was found that the activation energy value for C5-H5 bond breakage is lower than that required for C8b-C5a , C5a-C5 , C5-C4 bonds which refer to C5-H5 bond in acenaphthylene molecule are weaker than C8b-C5a , C5a-C5 , C5-C

... Show More
View Publication Preview PDF
Crossref
Publication Date
Fri Nov 22 2019
Journal Name
Chalcogenide Letters
CONCENTRATION EFFECTS ON ELECTRONIC AND SPECTROSCOPIC PROPERTIES OF ZnCdS WURTZOIDS: A DENSITY FUNCTIONAL THEORY STUDY
...Show More Authors

Publication Date
Wed Feb 08 2023
Journal Name
Iraqi Journal Of Science
A Study of the Relationship Between CMV IgG Titers and Blood Pressure in Iraqi patients
...Show More Authors

Human cytomegalovirus (CMV) infection is associated with higher risk of cardiovascular diseases in immunocompromised organ transplant patients; it has been linked with the elevated arterial blood pressure. This study aimed to find a relationship between CMV antibody titers and blood pressure elevation by using the enzyme-linked immunosorbent assay (ELISA) to measure CMV IgG levels in the serum of 60 patients with high blood pressure, in comparison to 30 healthy persons with normal blood pressure as a control. All patients and control were 25-50 years old. The results showed that CMV antibody titers were higher in those who undergo blood pressure elevation. This finding supports the hypothesis that; the common CMV infection may leads to i

... Show More
View Publication Preview PDF
Publication Date
Fri Dec 01 2017
Journal Name
Journal Of Accounting And Financial Studies ( Jafs )
Tax Exemptions and their impact in reducing the phenomenon of tax evasion: A field study
...Show More Authors

The research aims to verifying the tax exemptions granted in accordance with the Iraqi tax legislations, showing their suitability for basic tax rules, and identifying their role to reduce the tax evasion phenomenon and the negative effects resulting therefrom, which arerepresented by a decrease in the proceeds of tax revenue and therefore leadings to a reduction of public revenues of the state. Also, the research tries to identify the ways to reduce cases of tax evasion due to their reflection positively on the public budgetof the state. The data of the research was collected through two models of questionnaires distributed to a sample of taxpayers from some professions and a sample of the tax administration staff. The research has reac

... Show More
View Publication
Crossref
Publication Date
Mon Jan 01 2024
Journal Name
Corporate And Business Strategy Review
The role of entrepreneurial leadership strategy in promoting organizational sustainability: A descriptive and analytical study
...Show More Authors

The paper aims to build a model that supports organizational sustainability by analyzing the correlations and revealing the impact between the two main variables (entrepreneurial leadership) with its dimensions of proactive outlook, risk, and creativity (Van Zyl & Mathur-Helm, 2007), and (organizational sustainability) with its economic, environmental, and societal dimensions (Hansmann et al., 2012). As well as identifying the level of awareness and informing managers in the General Company for the Automotive and Equipment Industry, of the theoretical implications and performance, and its vital importance to society and the surrounding ecological environment, and drawing attention to that and improving performance, and indicatin

... Show More
View Publication
Scopus Crossref
Publication Date
Sun Jun 30 2019
Journal Name
Journal Of The College Of Education For Women
Common Origin of Languages: A Comparative Study between the Holy Quran and the Heavenly Religions
...Show More Authors

This research is a new reading of some of the words in the Holy Quran, which is very old. It is a human reading in which religions are intertwined by recognizing the relationship between man and his fellow man in the unity of existence and the unity of the source of religions and the unity of language. The importance of this research in comparing some of the Arabic words has been contained among books believed by followers that it is from the one God Sunday.

When words are spoken in one way in the form of one creature, from the beginning of creation to the present day, this indicates the single origin of the languages..

The research tools were books of heavenly religions, the Quran, dictionaries and interpretations.

... Show More
View Publication Preview PDF
Publication Date
Thu May 04 2017
Journal Name
Ibn Al-haitham Journal For Pure And Applied Sciences
Morphological and Histological Study Of The Cerebrum In A Nocturnal Bird Species (Barn Owl)TytoAlba
...Show More Authors

Morphological and histoarchitecture aspects on the cerebrum of (barn owl) were made
to find outthe cerebrum size, design and the description of cerebral region components at the
light microscopic level by using Haematoxylin – Eosin and periodic acid schift (PAS)
stain methods. The result of the morphological aspects revealed that the cerebrum was large
and an obtuse triangle in shape, its surface had a slight furrow. Sagittal sections revealed
the location, arrangement and size of pallial and subpallial cerebral divisions. The result of
the microscopic examinations indicated that the large and massive hyperpallium (wulst) was
thick,hypertrophied wired, and multilaminate structure reflect their wider ste

... Show More
View Publication Preview PDF
Publication Date
Sun Jul 02 2017
Journal Name
Iraqi Journal Of Science
A Study Medicinal and Nutritional Effects of Thyme on Hematological Changes in Male Albino Rats
...Show More Authors

View Publication
Crossref