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1.
Br Poult Sci ; : 1-8, 2024 Jul 12.
Article in English | MEDLINE | ID: mdl-38994872

ABSTRACT

1. The extensive use of antimicrobials in poultry production may contribute to the emergence of resistant bacteria. This study was conducted to determine the prevalence and resistance of different E. coli strains isolated from raw chicken meat and to investigate the possibility to use Lebanese native oregano essential oils as alternatives.2. In total, 250 chickens from Lebanese markets were examined for the presence of E. coli. Isolates were then screened for susceptibility using 19 antibiotics and two essential oils extracted from oregano plants.3. Of the 250 chickens tested, 80% were contaminated with E. coli. Main resistance was seen against amoxycillin, ampicillin, penicillin, tetracycline, tylosin, streptomycin and erythromycin. The highest rate of sensitivity was found in 86.1% of strains to Amoxycillin/Clavulanic acid, 80.09% to Tilmicosin. Both essential oils from Origanum syriacum (98%) and O. ehrenbergii (97.3%) showed promising potential in inhibiting the growth of the tested bacteria. Oil from O. syriacum exhibited superior efficacy against 200 E. coli strains, inhibiting 46.1% at 200 mg/l and all at 400 mg/l, while O. ehrenbergii oil showed slightly lower inhibition, affecting 41.6% at 200 mg/l and all at 400 mg/l.

2.
J Mol Model ; 29(11): 347, 2023 Oct 23.
Article in English | MEDLINE | ID: mdl-37872270

ABSTRACT

CONTEXT: In the present work, the cubic phase of the chalcogenide materials, i.e., A2MoSe4 (A =Li, K) is examined to explore the structural, optoelectronic, magnetic, mechanical, vibrational, and thermodynamic properties. The lattice parameters for Li2MoSe4 are found to be a= 7.62 Å with lattice angles of α=ß=γ=90° whereas for K2MoSe4, a= 8.43 Å, and α=ß=γ=90°. These materials are categorized as semiconductors because Li2MoSe4 and K2MoSe4 exhibit direct energy band gap worth 1.32 eV and 1.61 eV, respectively through HSE06 functional. The optical analysis has declared them efficient materials for optoelectronic applications because both materials are found to be effective absorbers of ultraviolet radiations. These materials are noticed to be brittle while possessing anisotropic behavior for various mechanical applications. The vibrational properties are explored to check the thermal stability of the materials. On the basis of thermodynamics and heat capacity response, Li2MoSe4 is more stable than K2MoSe4. The results of our study lay the groundwork for future research on the physical characteristics of ternary transition metal chalcogenides (TMC). METHODS: These physical properties are explored for the first time while using a first-principles approach based on density functional theory (DFT) in the framework of Cambridge Serial Total Energy Package (CASTEP) by Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) functional. However, GGA+U and HSE06 are also employed to improve electronic properties. Kramers-Kronig relations are used to evaluate the dielectric function with a smearing value of 0.5 eV. Voigt-Reuss-Hill approximation is used for seeking the elastic response of these materials. The thermodynamic response is sought by harmonic approximation. The density functional perturbation theory (DFPT) approach is used for investigating atomic vibrations.

3.
J Mol Graph Model ; 125: 108600, 2023 12.
Article in English | MEDLINE | ID: mdl-37666056

ABSTRACT

In the present article, the DFT based computational manufacturing for hydrogen fuel cell has been performed because hydrogen storage applications as one of the utmost explored research fields of the modern era. The discovery of novel and potential hydride perovskites materials has developed the current attention for hydrogen fuel cell and related applications. The double hydride perovskite Cs2CaTlH6, Cs2SrTlH6, Cs2BaTlH6 materials are promising for the computational manufacturing of hydrogen fuel cell because calculated tolerance factors for the considered materials are listed as Cs2CaTlH6 (0.90) > Cs2SrTlH6 (0.86) > Cs2BaTlH6 (0.84) illustrating the structure stability and compatibility along with metallic electronic behavior favorable for hydrogen storage devices. The mechanical parameters for the considered materials are also calculated to encounter the Born reliability, stability and compatibility criterion. The Pugh's ratio, poison coefficient and Cauchy pressure calculations confirmed the brittle character favorable for hydrogen fuel cell. Furthermore, gravimetric ratios recommended that the considered materials are suitable and favorable for hydrogen fuel cell as hydrogen fuel can sustain for longer time and contribute extraordinary assistances in transportation handling applications and multiplicity of power. In addition, the considered materials are thermodynamic and vibrational symmetry as no soft (imaginary) mode of phonon in dispersion curve is observed. In short, the considered materials Cs2CaTlH6, Cs2SrTlH6, Cs2BaTlH6 are novel, significant and potential candidates for the hydrogen fuel cell and motivate the experimental researcher to synthesize these materials for experimental manufacturing of hydrogen fuel cell to meet the energy demand of the present day.


Subject(s)
Electronics , Hydrogen , Reproducibility of Results , Oxides
4.
Front Plant Sci ; 14: 1246093, 2023.
Article in English | MEDLINE | ID: mdl-37649996

ABSTRACT

Low temperature stress significantly threatens crop productivity and economic sustainability. Plants counter this by deploying advanced molecular mechanisms to perceive and respond to cold stress. Transmembrane proteins initiate these responses, triggering a series of events involving secondary messengers such as calcium ions (Ca2+), reactive oxygen species (ROS), and inositol phosphates. Of these, calcium signaling is paramount, activating downstream phosphorylation cascades and the transcription of cold-responsive genes, including cold-regulated (COR) genes. This review focuses on how plants manage freeze-induced damage through dual strategies: cold tolerance and cold avoidance. Tolerance mechanisms involve acclimatization to decreasing temperatures, fostering gradual accumulation of cold resistance. In contrast, avoidance mechanisms rely on cryoprotectant molecules like potassium ions (K+), proline, glycerol, and antifreeze proteins (AFPs). Cryoprotectants modulate intracellular solute concentration, lower the freezing point, inhibit ice formation, and preserve plasma membrane fluidity. Additionally, these molecules demonstrate antioxidant activity, scavenging ROS, preventing protein denaturation, and subsequently mitigating cellular damage. By forming extensive hydrogen bonds with water molecules, cryoprotectants also limit intercellular water movement, minimizing extracellular ice crystal formation, and cell dehydration. The deployment of cryoprotectants is a key adaptive strategy that bolsters plant resilience to cold stress and promotes survival in freezing environments. However, the specific physiological and molecular mechanisms underlying these protective effects remain insufficiently understood. Therefore, this review underscores the need for further research to elucidate these mechanisms and assess their potential impact on crop productivity and sustainability, contributing to the progressive discourse in plant biology and environmental science.

5.
Front Plant Sci ; 14: 1194244, 2023.
Article in English | MEDLINE | ID: mdl-37521930

ABSTRACT

This study endeavors to explore the transcriptomic profiles of two apple cultivars, namely, 'Honeycrisp' and 'Cripps Pink,' which represent late and early-blooming cultivars, respectively. Using RNA-sequencing technology, we analyzed floral bud samples collected at five distinct time intervals during both endodormancy and ecodormancy. To evaluate the transcriptomic profiles of the 30 sequenced samples, we conducted principal component analysis (PCA). PC1 explained 43% of the variance, separating endodormancy and ecodormancy periods, while PC2 explained 16% of the variance, separating the two cultivars. The number of differentially expressed genes (DEGs) increased with endodormancy progression and remained elevated during ecodormancy. The majority of DEGs were unique to a particular time point, with only a few overlapping among or between the time points. This highlights the temporal specificity of gene expression during the dormancy transition and emphasizes the importance of sampling at multiple time points to capture the complete transcriptomic dynamics of this intricate process. We identified a total of 4204 upregulated and 7817 downregulated DEGs in the comparison of endodormancy and ecodormancy, regardless of cultivar, and 2135 upregulated and 2413 downregulated DEGs in the comparison of 'Honeycrisp' versus 'Cripps Pink,' regardless of dormancy stage. Furthermore, we conducted a co-expression network analysis to gain insight into the coordinated gene expression profiles across different time points, dormancy stages, and cultivars. This analysis revealed the most significant module (ME 14), correlated with 1000 GDH and consisting of 1162 genes. The expression of the genes within this module was lower in 'Honeycrisp' than in 'Cripps Pink.' The top 20 DEGs identified in ME 14 were primarily related to jasmonic acid biosynthesis and signaling, lipid metabolism, oxidation-reduction, and transmembrane transport activity. This suggests a plausible role for these pathways in governing bud dormancy and flowering time in apple.

6.
Front Plant Sci ; 14: 1122397, 2023.
Article in English | MEDLINE | ID: mdl-37123845

ABSTRACT

Fruit growth and development are physiological processes controlled by several internal and external factors. This complex regulatory mechanism comprises a series of events occurring in a chronological order over a growing season. Understanding the underlying mechanism of fruit development events, however, requires consideration of the events occurring prior to fruit development such as flowering, pollination, fertilization, and fruit set. Such events are interrelated and occur in a sequential order. Recent advances in high-throughput sequencing technology in conjunction with improved statistical and computational methods have empowered science to identify some of the major molecular components and mechanisms involved in the regulation of fruit growth and have supplied encouraging successes in associating genotypic differentiation with phenotypic observations. As a result, multiple approaches have been developed to dissect such complex regulatory machinery and understand the genetic basis controlling these processes. These methods include transcriptomic analysis, quantitative trait loci (QTLs) mapping, whole-genome approach, and epigenetics analyses. This review offers a comprehensive overview of the molecular, genomic and epigenetics perspective of apple fruit growth and development that defines the final fruit size and provides a detailed analysis of the mechanisms by which fruit growth and development are controlled. Though the main emphasis of this article is on the molecular, genomic and epigenetics aspects of fruit growth and development, we will also deliver a brief overview on events occurring prior to fruit growth.

8.
RSC Adv ; 13(16): 11192-11200, 2023 Apr 03.
Article in English | MEDLINE | ID: mdl-37056964

ABSTRACT

Hybrid lead halide perovskites have been considered as promising candidates for a large variety of optoelectronic applications. By exploring novel combinations of lead-free double perovskite halides, it is possible to find a suitable replacement for poisonous lead halide perovskites, enhancing electronic and optical response for their application as optically-influenced resistive switching random access memory (RRAM). In this work, the structural, mechanical, elastic, electronic, optical, and thermoelectric characteristics of lead-free double halide perovskites were investigated by Vienna ab initio simulation package (VASP) to explore their role in RRAM. From the analysis of mechanical constraints, it is clear that all three composites of Cs2CaSnX6 (X = Cl, Br, I) are mechanically stable and ductile in nature. The electronic bandgap with and without spin-orbit coupling (SOC), and total and sub-total density of states (TDOS, sub-TDOS) have been calculated using the Perdew-Burke-Ernzerhof generalized gradient approximation (PBE-GGA) potentials. The observed direct band gaps of 3.58 eV, 3.09 eV, and 2.60 eV for Cs2CaSnCl6, Cs2CaSnBr6, and Cs2CaSnI6, respectively, reveal the suitability of these specified composites as resistive switching material for RRAM devices. Additionally, the optical characteristics, such as complex refractive index, absorption coefficient, and reflectivity of the compounds under consideration have been calculated under the action of incident photons of 0 to 14 eV energy. The thermoelectric properties of Cs2CaSnX6 (X = Cl, Br, I) double perovskite halide were computed and analyzed with the help of the BoltzTraP Code.

9.
Encephale ; 49(3): 248-253, 2023 Jun.
Article in English | MEDLINE | ID: mdl-35164941

ABSTRACT

This study aims to identify the prevalence and correlates of current suicidal ideations and past suicidal behaviors among psychiatric emergencies. A cross-sectional comparative study was conducted using the Ask Suicide Screening Questions (ASQ) as a screening tool that targeted all patients presenting for a psychiatric emergency in a university hospital in Beirut during a four-month period. One hundred and three patients of all age groups have been divided into a group of patients with a positive suicidal screening (n=67, 65%), and another one with a negative suicidal screening (n=36, 35%). Suffering from a personality disorder was found to be a positive correlate of suicide screening (OR: 21.6, 95% CI: 2.6-179.0). Female gender (OR: 4.5, 95% CI: 1.6-13.2) and an elevated number of previous hospitalizations were found to be positive correlates of past suicidal attempts. These correlates should be assessed in the emergency room department (ER) to prevent any subsequent suicidal behavior.


Subject(s)
Suicidal Ideation , Suicide, Attempted , Humans , Female , Suicide, Attempted/psychology , Cross-Sectional Studies , Emergency Service, Hospital , Hospitals, University , Risk Factors
10.
Georgian Med News ; (345): 58-61, 2023 Dec.
Article in English | MEDLINE | ID: mdl-38325299

ABSTRACT

Mitofusin-1 is one of the membrane profusion proteins that is present in the mitochondria wall. It has a role in mitochondrial fusion. Deletion of mitochondrial fusion proteins in oocytes leads to dynamic defects in mitochondria. Growth of implanted and after implantation embryo is an ATP-demanding step that involves a range of ATP-consuming events that require a small amount of ATP. The study aims to evaluate the mitofusin-1 in the serum and follicular fluid as a marker for the evaluation of embryo quality, in addition to the pregnancy rate in infertile females undergoing ICSI cycles. The cross-section study included 50 infertile couples who were prospectively recruited according to specific criteria at the" High Institute for Infertility Diagnosis and Assisted Reproductive Technologies" at AL-Nahrain University for one year. all participants have undergone oocyte pickup, ICSI, and embryo transfer. Mitofusin-1 levels were measured in serum on day 2 of the cycle and in follicular fluid on the day of ova pick-up. Showed important positive relations between follicular fluids mitofusin-1 with a total number of embryos (r=0.428 & p=0.002), GI embryos (r=0.335 & p=0.017) and GII embryos (r=0.295 & p=0.038). Out of 50 females, 14 (28.0 %) females became pregnant according to the results there were significantly higher follicular fluids mitofusin-1 levels in pregnant females (3.88±1.41 vs. 2.73±1.24 & p=0.007) compared to non-pregnant group. Also, the follicular fluids mitofusin-1 cut-off value was ≥2.89 ng/ml with sensitivity=71.4%, specificity=66.7%, positive predictive value 47.8%, negative predictive value 88.9%. Elevated MEN1 levels in the follicular fluid may affect positively IVF/ICSI outcomes (embryo quality, and pregnancy rate).


Subject(s)
Infertility, Female , Sperm Injections, Intracytoplasmic , Female , Humans , Male , Pregnancy , Adenosine Triphosphate , Fertilization in Vitro/methods , Follicular Fluid/metabolism , Infertility, Female/therapy , Oocytes/metabolism , Sperm Injections, Intracytoplasmic/methods
12.
RSC Adv ; 12(19): 11649-11656, 2022 Apr 13.
Article in English | MEDLINE | ID: mdl-35432948

ABSTRACT

Atomic Layer Deposition (ALD) was used for a tri-layer structure (HfO2/Al2O3/HfO2) at low temperature over an Indium Tin Oxide (ITO) transparent electrode. First, the microstructure of the fabricated TaN/HfO2/Al2O3/HfO2/ITO RRAM device was examined by the cross-sectional High-Resolution Transmission Electron Microscopy (HRTEM). Then, Energy Dispersive X-ray Spectroscopy (EDS) was performed to probe compositional mapping. The bipolar resistive switching mode of the device was confirmed through SET/RESET characteristic plots for 100 cycles as a function of applied biasing voltage. An endurance test was performed for 100 DC switching cycles @0.2 V wherein; data retention was found up to 104 s. Moreover, for better insight into the charge conduction mechanism in tri-layer HfO2/Al2O3/HfO2, based on oxygen vacancies (VOX), total density of states (TDOS), partial density of states (PDOS) and isosurface three-dimensional charge density analysis was performed using WEIN2k and VASP simulation packages under Perdew-Burke-Ernzerhof _Generalized Gradient approximation (PBE-GGA). The experimental and theoretical outcomes can help in finding proper stacking of the active resistive switching (RS) layer for resistive random-access memory (RRAM) applications.

13.
RSC Adv ; 12(7): 4395-4407, 2022 Jan 28.
Article in English | MEDLINE | ID: mdl-35425429

ABSTRACT

The first-principles approach has been used while employing the Perdew-Burke-Ernzerhof exchange-correlation functional of generalized gradient approximation (PBE-GGA) along with the Hubbard parameter to study the structural, optoelectronic, mechanical and magnetic properties of titanium-based MAX materials Ti3AC2 (A = P, As, Cd) for the first time. As there is no band gap found between the valence and conduction bands in the considered materials, these compounds belong to the conductor family of materials. A mechanical analysis carried out at pressures of 0 GPa to 20 GPa and the calculated elastic constants C ij reveal the stability of these materials. Elastic parameters, i.e., Young's, shear and bulk moduli, anisotropy factor and Poisson's ratio, have been investigated in the framework of the Voigt-Reuss-Hill approximation. The calculated values of relative stiffness are found to be greater than ½ for Ti3PC2 and Ti3AsC2, which indicates that these compounds are closer to typical ceramics, which possess low damage tolerance and fracture toughness. Optical parameters, i.e., dielectric complex function, refractive index, extinction coefficient, absorption coefficient, loss function, conductivity and reflectivity, have also been investigated. These dynamically stable antiferromagnetic materials might have potential applications in advanced electronic and magnetic devices. Their high strength and significant hardness make these materials potential candidates as hard coatings.

14.
Eat Weight Disord ; 27(6): 2201-2212, 2022 Aug.
Article in English | MEDLINE | ID: mdl-35128621

ABSTRACT

PURPOSE: Anorexia nervosa (AN) is a serious mental illness. It is frequently accompanied by a history of childhood maltreatment (CM) that may constitute a specific ecophenotype in patients with eating disorders necessitating special assessment and management. This retrospective study tested whether in patients with AN, CM-related chronic stress may manifest through low-grade inflammation reflected by an increase in white blood cell ratios (neutrophil-to-lymphocyte ratio, NLR, platelet-to-lymphocyte ratio, and monocyte-to-lymphocyte ratio). METHODS: Participants (N = 206) were enrolled at an eating disorder daycare unit in Montpellier, France, from March 2013 and January 2020. CM was assessed using the childhood trauma questionnaire (CTQ). The Eating Disorder Examination Questionnaire (EDE-Q) and the MINI were used to assess AN severity and the other clinical characteristics, respectively. RESULTS: NLR was higher in patients with AN and history of CM (p = 0.029) and in patients with AN and history of emotional abuse (p = 0.021), compared with patients with AN without history of CM. In multivariate analysis, emotional abuse (ß = 0.17; p = 0.027) contributed significantly to NLR variability. CONCLUSION: In patients with AN, NLR is a low-grade inflammation marker that is influenced by various sociodemographic, clinical and biological factors. It is more directly affected by some CM types, especially emotional abuse, than by the presence/absence of CM history. Future studies should focus on mediators between CM and increased inflammation, such as interoceptive awareness, emotional dysregulation, food addiction, and stress sensitization. LEVEL OF EVIDENCE: III. Evidence obtained from well-designed cohort or case-control analytic studies.


Subject(s)
Anorexia Nervosa , Child Abuse , Anorexia Nervosa/psychology , Child , Child Abuse/psychology , Cohort Studies , Humans , Inflammation , Lymphocytes , Neutrophils , Retrospective Studies
15.
Ann R Coll Surg Engl ; 104(2): 29-31, 2022 Feb.
Article in English | MEDLINE | ID: mdl-35100861

ABSTRACT

Laparoscopic cholecystectomy is the standard of care for the surgical management of symptomatic gallstone disease. Gallstone spillage at laparoscopic cholecystectomy is common, with a reported incidence of 0.2-20%. In the majority of cases there are no complications associated with this spillage, but a series of studies report patients with complications of free peritoneal gallstones. We present a case of migration of gallstone to the lung resulting in an inflammatory mass in the right middle lobe as a complication of spillage at laparoscopic cholecystectomy.


Subject(s)
Cholecystectomy, Laparoscopic/adverse effects , Foreign-Body Migration/diagnostic imaging , Gallstones/diagnostic imaging , Lung/diagnostic imaging , Aged , Diagnosis, Differential , Humans , Male , Solitary Pulmonary Nodule/diagnostic imaging , Tomography, X-Ray Computed
16.
Encephale ; 48(6): 725-728, 2022 Dec.
Article in English | MEDLINE | ID: mdl-35120751

ABSTRACT

Fibromyalgia is a chronic syndrome characterized by widespread muscular pain and tenderness with no evidence of soft tissue inflammation. Early-life stressors and traumatic events have been described to increase the risk of developing a number of psychiatric conditions, and conditions related to chronic pain in later life such as fibromyalgia on the other hand. In this overview of the literature on the topic, we present the impact that traumatic life events can have on fibromyalgia symptoms through serotonin activity on pain perception and personality traits.


Subject(s)
Chronic Pain , Fibromyalgia , Humans , Fibromyalgia/complications , Fibromyalgia/epidemiology , Fibromyalgia/diagnosis , Serotonin , Chronic Pain/epidemiology , Chronic Pain/etiology , Chronic Pain/psychology , Pain Perception , Personality
17.
Ann R Coll Surg Engl ; 104(2): e29-e31, 2022 Feb.
Article in English | MEDLINE | ID: mdl-34807771

ABSTRACT

Laparoscopic cholecystectomy is the standard of care for the surgical management of symptomatic gallstone disease. Gallstone spillage at laparoscopic cholecystectomy is common, with a reported incidence of 0.2-20%. In the majority of cases there are no complications associated with this spillage, but a series of studies report patients with complications of free peritoneal gallstones. We present a case of migration of gallstone to the lung resulting in an inflammatory mass in the right middle lobe as a complication of spillage at laparoscopic cholecystectomy.


Subject(s)
Cholecystectomy, Laparoscopic , Gallstones , Cholecystectomy, Laparoscopic/adverse effects , Gallstones/diagnostic imaging , Gallstones/surgery , Humans , Lung
18.
Arch Microbiol ; 204(1): 65, 2021 Dec 23.
Article in English | MEDLINE | ID: mdl-34940920

ABSTRACT

In this study, novel cellulolytic fungal strains were isolated, purified, and identified. The ability of these isolates to biodegrade cellulosic materials was examined. The potential of the isolates to produce cellulolytic enzymes and optimize the cellulose degradation process was also investigated. The nylon net bag technique was used to separate cellulose-degrading fungi from soil. A total of 37 species were isolated and tested for their capacity to break down rice straw as a cellulose source. Qualitative assays for cellulase were carried out by Congo red plate assay, while quantitative assays were carried out using the dinitrosalicylic acid (DNS) method at 546 nm. Following morphological and molecular identification, the isolates that exhibited the highest cellulase activities were identified as Neurospora intermedia (Assiut University Mycological Center (AUMC) 14359), Fusarium verticillioides (AUMC 14360), and Rhizopus oryzae (AUMC 14361). For N. intermedia, the optimal conditions for maximum activity were a 2% carboxymethylcellulose (CMC) concentration, beef extract and peptone as nitrogen sources, pH 7, 30 °C, and an inoculum size of 2.5 (v/v). For F. verticillioides, the optimal conditions were 2.5% CMC concentration, yeast extract as a nitrogen source, pH 6, 30 °C, and an inoculum size of 2 (v/v). For R. oryzae, the optimal conditions were 2% CMC concentration, beef extract as a nitrogen source, pH 7, 30 °C and an inoculum size of 2.5 (v/v). The identified strains represent new starter strains with high efficiency under optimum conditions for prospective large-scale application in cellulose degradation and nanocellulose production-dependent water purification.


Subject(s)
Cellulases , Fungi/enzymology , Cellulases/genetics , Cellulose/metabolism , Fungi/genetics , Soil Microbiology
19.
Encephale ; 47(6): 514-517, 2021 Dec.
Article in English | MEDLINE | ID: mdl-33863509

ABSTRACT

Zinc is an essential micronutrient for cellular proliferation and subsequent body and brain development. Zinc deficiency is becoming a major public health issue equally in under-developed and developed countries. The lack of sufficient zinc, whether related to environmental or internal factors, is an important environmental stressor that is eligible to become elucidated as a contributing factor for the pathogenesis of autism spectrum disorder (ASD). The aim of this manuscript is to briefly overview available data regarding the relationship of zinc deficiency with the development of ASD and to relate these data with currently known pathogenetic mechanisms of this disorder namely brain growth disturbances and neuropeptides secretion. Zinc deficiency impacts brain connectivity and growth and alters adequate neurotransmission. In addition, zinc deficiency may indirectly act on the brain by disturbing the immune system and by altering the normal gut-brain connection. Zinc seems to be important for the social effect of neuropeptides. Zinc supplementation in pregnant women and newborn children with the aim of preventing ASD needs further consideration.


Subject(s)
Autism Spectrum Disorder , Autism Spectrum Disorder/drug therapy , Brain , Dietary Supplements , Female , Humans , Infant, Newborn , Pregnancy , Zinc
20.
J Mol Graph Model ; 103: 107825, 2021 03.
Article in English | MEDLINE | ID: mdl-33429230

ABSTRACT

The structural, electronic and thermoelectric properties of AZr1-xMxO3 (A = Ba, Ca, Sr; M = Al, Cu, x = 0.25) without and with an oxygen vacancy (Vo) have been unveiled using the Perdew-Burke-Ernzerhof Generalized Gradient Approximation (PBE-GGA) functional along with Tran-Blaha modified Becke-Jonhson (TB-mBJ)approximation based on Density Functional Theory (DFT) in the framework of WIEN2k code for memristors applications. Moreover, isosurface charge density plots have been calculated by using Vienna ab initio Simulation Package (VASP) simulation code. The analysis of structural parameters reveals that substituting Zr4+ with Al3+ and Cu2+ causes the lattice distortion which tends to increase in the presence of Vo along with dopant. The study of band structure, density of states (DOS) and isosurface charge density plots predict the enhanced charge conduction and formation of conducting filaments (CFs) for all composites with dopant and/or Vo. Moreover, spin polarized density of states for Cu doped composites has also been calculated to confirm the large exchange splitting of Cu-3d states. The thermoelectric characteristics of considered composites have also been explored using the Boltztrap code to better explain the semi-classical Boltzmann transport theory. Thermoelectric parameters confirm the semiconductor nature of all composites, ensuring the compatibility for memristors and thermoelectric devices applications. In addition to this spin polarized thermoelectric behavior of Cu doped composites that ensure the contribution of spin down (↓) states of Cu for charge transport mechanism. The SrZrCuO3+Vo composite is found most promising candidate followed by BaZrCuO3 for memristors applications while, CaZrCuO3 is found most suitable amongst studied composites for thermoelectric devices.


Subject(s)
Electronics , Oxygen , Computer Simulation , Electric Conductivity , Semiconductors
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