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2.
J Mol Model ; 29(4): 124, 2023 Mar 31.
Artigo em Inglês | MEDLINE | ID: mdl-37000284

RESUMO

CONTEXT: In this work, a comprehensive study concerning the physical properties of ternary alloys system (AlP1-xBix) at different concentrations is presented. The obtained results from our first-principle calculations are compared with previously reported studies in the literature and discussed in detail. Our computed results are found in a nice agreement where available with earlier reported results. Electronic band structures at the above-mentioned concentrations are also determined. Likewise, the impact of the varying temperature and pressure on Debye temperature, heat capacity, and entropy is analyzed as well. Furthermore, elastic constants and related elastic moduli results are also computed. Our results show that alloys are stable and found to be in brittle nature. This is the first quantitative study related to ternary alloys (AlP1-xBix) at mentioned concentrations. We soon expect the experimental confirmation of our predictions. METHOD: The calculations are performed, at concentrations x=0.0, 0.25, 0.5, 0.75, and 1.0 by using the "full potential (FP) linearized (L) augmented plane wave plus local orbital (APW+lo) method framed within density functional theory (DFT)" as recognized in the "WIEN2k computational code". The "quasi-harmonic Debye model" approach is employed to determine the thermal properties of the title alloys.

3.
J Mol Model ; 28(7): 182, 2022 Jun 07.
Artigo em Inglês | MEDLINE | ID: mdl-35670891

RESUMO

The structural, electronic, elastic, and optical properties of ternary alloys GaPxBi1-x as a function of phosphorus concentration were studied using ab initio calculations. We have used the full-potential linearized augmented plane wave method-based density functional theory. The potentials have been described by the generalized gradient and modified Becke-Johnson approximations. Results on lattice parameters, energy band gap, bulk modulus, elastic, and optical properties are reported. They are in good agreement with available theoretical and experimental data. Moreover, the dependence of structural and electronic properties on the composition has been analyzed. A deviation from linearity is observed for the lattice constant and the bulk modulus. In addition, the elastic constants and moduli were calculated and used to examine the mechanical stability. Both parts of dielectric-function and other optical parameters have been analyzed.

6.
BMC Surg ; 21(1): 138, 2021 Mar 17.
Artigo em Inglês | MEDLINE | ID: mdl-33731071

RESUMO

BACKGROUND: So called "mycotic" aortic aneurysms account for only 0.7 to 1.3% of all aortic aneurysms and are commonly caused by Staphylococcus aureus and Salmonella species. Bacillus Calmette-Guérin (BCG), a live attenuated strain of Mycobacterium bovis, is part of the therapy of non-muscle-invasive bladder cancer (NMIBC). CASE PRESENTATION: We report a case series of three patients with a mycobacterial graft infection related to BCG after surgical treatment of a presumed mycotic aortic aneurysm as an extremely rare complication after NMIBC treatment. All three patients developed aortic aneurysm after BCG instillation and subsequent mycobacterial graft infection. CONCLUSION: Diagnosis requires a high degree of suspicion because of its nonspecific symptoms and imaging. The pathogen is not detected by standard microbiological testing. Treatment includes triple antimycobacterial therapy and radical surgical interventions. Graft preservation may be considered if no anastomosis is involved.


Assuntos
Aneurisma Infectado/microbiologia , Aneurisma Aórtico/terapia , Vacina BCG/efeitos adversos , Imunoterapia/efeitos adversos , Infecções por Mycobacterium/complicações , Mycobacterium bovis/isolamento & purificação , Neoplasias da Bexiga Urinária/tratamento farmacológico , Administração Intravesical , Idoso , Antibacterianos/uso terapêutico , Vacina BCG/administração & dosagem , Humanos , Masculino , Pessoa de Meia-Idade , Infecções por Mycobacterium/tratamento farmacológico , Tomografia Computadorizada por Raios X , Resultado do Tratamento
7.
Cureus ; 13(11): e19965, 2021 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-34984125

RESUMO

Seizure is a common neurological problem in the emergency department. First-time seizure needs careful evaluation to exclude the underlying structural brain lesions. Neuroimaging studies, including magnetic resonance imaging and computed tomography scan, are strongly recommended for all adult patients with first-time seizures. We report the case of a 35-year-old woman who was brought to the emergency department because of the first-time loss of consciousness episode. She developed bilateral jerky movements in both her upper and lower limbs. It was associated with frothy secretions from the mouth and cyanosis. The episode lasted for two minutes and terminated spontaneously. The patient was tired after gaining consciousness. The past medical history of the patient was remarkable for anxiety, depression, and polycystic ovarian syndrome. She has undergone multiple cognitive behavioral therapy sessions, but she did not take any psychiatric medications. Neurological examination did not reveal any focal neurological deficit. The patient underwent a computed tomography scan to exclude any space-occupying lesion. The unenhanced scan demonstrated bilateral symmetrical calcification of the basal ganglia. No calcification was noted in the cerebellum or the cerebral cortex. Otherwise, no intracranial pathology was seen. Such findings conferred the diagnosis of Fahr disease. The patient was discharged on carbamazepine to prevent further seizure episodes. After six months of follow-up, the patient did not experience further convulsion episodes. Fahr disease is a rare disorder with a wide spectrum of manifestations. Despite its rarity, physicians should keep this condition as a possible differential diagnosis when they encounter an adult patient with a first-time seizure, particularly in a patient with a history of neuropsychiatric disorders.

8.
J Mol Graph Model ; 100: 107651, 2020 11.
Artigo em Inglês | MEDLINE | ID: mdl-32650288

RESUMO

The full potential linearized augmented plane wave (FP-LAPW) method was used to investigate the ground states as well as the mechanical, electronic, magnetic and optical properties of M3V (M: Pd, Pt) compounds. The generalized gradient approximation (GGA) of Perdew-Burke and Ernzerhof (PBE-GGA) is employed to treat the exchange-correlation potential for all the calculations except for structural properties where both Wu and Cohen generalized gradient approximation (WC-GGA) and Perdew and Wang local spin density approximation (LSDA) have been added. The cohesive energies, the formation enthalpies and the densities of states at the Fermi level N(EF) show that the D022 structure is more stable than D023 and L12. The lattice parameter and bulk modulus results agree well with the available experimental measurements and theoretical predictions. The elastic and mechanical properties are predicted and show that both compounds exhibit ductile behavior. Furthermore, our calculations of Debye and melting temperatures are in good agreements with experimental results reported in the literature. The densities of states (DOS) show that strong d-d hybridization is behind the formation of the pseudogap at the Fermi level. The contours of the valence charge densities show combinations of metallic and covalent bonds. The number of bonding electrons per atom nb, the electronic specific heat coefficient γ, and the electron-phonon coupling constant λ, are determined. The obtained values of the magnetic moments and polarization coincide with the reported values for both D022 and L12 structures. Moreover, the optical properties, including the dielectric functions, extinction coefficient K(ω), reflectivity coefficient R(ω) and energy loss function L(ω) are studied in the range of 0-14 eV.


Assuntos
Eletrônica , Elétrons , Magnetismo , Fônons , Termodinâmica
9.
J Mol Model ; 26(6): 147, 2020 May 21.
Artigo em Inglês | MEDLINE | ID: mdl-32435992

RESUMO

The structural stability and optoelectronic properties of the ternary Ba1-xBexS alloys along with the pure binary compounds BaS and BeS in the rock-salt (B1) and zinc-blende (B3) phases were investigated by the density functional theory (DFT) within the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the Wien2k package. The generalized gradient approximation of Wu and Cohen (WC-GGA) was used for the exchange-correlation potential (Vxc) to compute the equilibrium structural parameters, lattice constant (a), and bulk modulus (B). In addition to the GGA approach, the modified Becke-Johnson potential of Tran and Blaha (TB-mBJ) scheme coupled with the spin-orbit interaction was used to calculate the band gap energies. Results reveal that BaS, Ba0.75Be0.25S, and Ba0.5Be0.5S compounds are stable in the rock-salt phase, while Ba0.25Be0.75S and BeS are found to be stable in the zinc-blende phase. The computed results for the band structures and optical constants are compared with other available theoretical calculations and experimental measurements.

10.
Balkan J Med Genet ; 22(1): 95-98, 2019 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-31523627

RESUMO

Congenital myasthenic syndrome (CMS) constitutes a group of inherited disorders of neuromuscular junctions. The majority of postsynaptic syndromes result from mutations in the CHRNE gene that causes muscle nicotine acetylcholine deficiency. In this study, we report on a 2 and a half-year-old boy with normal developmental milestones and bilateral ptosis. Clinical courses, electrophysiological studies and molecular genetic analysis were assessed. Polymerase chain reaction (PCR) and direct DNA sequencing of the CHRNE gene were performed for the proband and all the family members. A novel homozygous missense mutation of c.973G>T was found in the CHRNE gene. Segregation studies were suggested to be the genetic cause of the disease. Using three in silico tools and the American College of Medical Genetics and Genomics/Association for Molecular Pathology (ACMG/AMP) variant classification guidelines indicated that the novel variant c.973G>T was likely pathogenic. Our results recommended first screening of the CHRNE gene for pathogenic mutations in Iranian origin.

11.
J Mol Graph Model ; 92: 296-302, 2019 11.
Artigo em Inglês | MEDLINE | ID: mdl-31430680

RESUMO

We performed ab initio calculations to study the structural and optoelectronic properties of simple and slab phase TaNO using density functional theory (DFT), in which the full potential augmented plane wave (FP-LAPW) method was implemented using the computational code Wien 2k. The modified Becke-Johnson potential (mBJ-GGA) was used for these calculations. The calculated band structure and electronic properties revealed an indirect bandgap for simple TaNO (3.2 eV) and a direct bandgap for slab TaNO (1.5 eV). The interband electronic transitions were investigated from the band structure, and transition peaks were observed from the imaginary part of the dielectric function. These transitions are due to Ta-p, N-p and O-p orbitals for simple TaNO and Ta-p, N-s as well as O-p orbitals for slab TaNO. The plasmon energy was related to the main peak of the energy loss function, which was approximately 10 eV. The static value of the dielectric constant and the refraction were close to the experimental values. In general, slab TaNO shows different properties and is more suitable for optoelectronic applications due to direct bandgap.


Assuntos
Elétrons , Estrutura Molecular , Óxido Nítrico/química , Tantálio/química , Algoritmos , Teoria da Densidade Funcional , Modelos Moleculares , Análise Espectral
12.
J Mol Graph Model ; 90: 77-86, 2019 07.
Artigo em Inglês | MEDLINE | ID: mdl-31031219

RESUMO

Structural parameters, electronic structure and optical properties of the dialkali metal monotelluride M2Te (M = Li, Na, K and Rb) compounds in the cubic antifluorite structure were investigated via ab initio calculations using the all electron linearized augmented plane wave approach based on density functional theory with and without including spin-orbit coupling (SOC). The exchange-correlation interactions were described within the PBEsol version of the generalized gradient approximation and Tran-Blaha modified Becke-Johnson potential (TB-mBJ). Optimized equilibrium lattice parameters are in excellent accordance with existing measured ones. Computed energy band dispersions show that the studied compounds are large band gap materials. Inclusion of SOC reduces the band gap value compared to the corresponding one calculated without including SOC. Determination of the energy band character and interatomic bonding nature are performed using the densities of states diagrams and charge density distribution map. Linear optical function spectra are predicted for a wide energy range and the origin of the dielectric function spectrum peaks are determined.


Assuntos
Metais Alcalinos/química , Eletrônica/métodos , Elétrons , Modelos Moleculares
13.
World J Diabetes ; 7(18): 470-480, 2016 Oct 15.
Artigo em Inglês | MEDLINE | ID: mdl-27795821

RESUMO

AIM: To measure the incidence and determinants (predictors) of hypoglycemia among patients with type 2 diabetes mellitus (T2DM) who were on insulin treatment for at least one year. METHODS: The present study is an out-patients based inquiry about the risk and predictors of hypoglycemia among patients with T2DM seeking care at the Al-Faiha Specialized Diabetes, Endocrine, and Metabolism Center, in Basrah over a period of 7 mo (from 15th of April, 2013 to 15th of October, 2013). The data used in the study were based on all detailed interview and selected laboratory investigations. A total of 336 patients could be included in the study. RESULTS: The incidence of overall hypoglycemia among the studied patients was 75.3% within the last 3 mo preceding the interview. The incidence of hypoglycemia subtypes were 10.2% for severe hypoglycemia requiring medical assistance in the hospital, 44.36% for severe hypoglycemia treated at home by family; this includes both confirmed severe hypoglycemia with an incidence rate of 14.6% and unconfirmed severe hypoglycemia for which incidence rate was 29.76%. Regarding mild self-treated hypoglycemia, the incidence of confirmed mild hypoglycemia was 21.42%, for unconfirmed mild hypoglycemia the incidence rate was 50.0% and for total mild hypoglycemia, the incidence rate was 71.42%. The most important predictors of hypoglycemia were a peripheral residence, increasing knowledge of hypoglycemia symptoms, in availability and increasing frequency of self-monitoring blood glucose, the presence of peripheral neuropathy, higher diastolic blood pressure, and lower Hemoglobin A1c. CONCLUSION: Hypoglycemia is very common among insulin-treated patients with T2DM in Basrah. It was possible to identify some important predictors of hypoglycemia.

14.
Saudi Med J ; 37(11): 1214-1219, 2016 Nov.
Artigo em Inglês | MEDLINE | ID: mdl-27761559

RESUMO

OBJECTIVES: To study the incidence rate of lung cancer and its time trend in Basrah during 2005-2012. METHODS: This was a cancer registry-based retrospective study including all Basrah inhabitant patients diagnosed with primary lung cancer during the period from January 2005 to December 2012. The crude incidence rate was calculated in addition to the age standardized incidence rate (ASIR)/100,000 using the world standard population. Results: Out of 746 registered cases of lung cancer in Basrah, 75.9% were males and 24.1% were females with a male: female gender ratio of 3.1:1. The crude incidence rate was 3.93/100,000 (5.89/100,000 for males and 1.93/100,000 for females). The ASIR was 8.25/100,000 (13.30/100,000 for males and 4.08/100,000 for females). The time trend showed a decrease in incidence rate in the last 2 years (2011 and 2012) compared with the preceding years. CONCLUSION: The incidence rate of lung cancer in Basrah did not differ greatly from that reported for some Arab and neighboring countries. No definite time trend could be identified apart from a tendency for the incidence rate to decline in 2011 and 2012.


Assuntos
Neoplasias Pulmonares/epidemiologia , Sistema de Registros , Adolescente , Adulto , Idoso , Criança , Pré-Escolar , Feminino , Humanos , Incidência , Iraque/epidemiologia , Neoplasias Pulmonares/diagnóstico , Neoplasias Pulmonares/mortalidade , Masculino , Pessoa de Meia-Idade , Estudos Retrospectivos , Fatores de Risco , Análise de Sobrevida
15.
J Sci Food Agric ; 96(4): 1241-51, 2016 Mar 15.
Artigo em Inglês | MEDLINE | ID: mdl-25867015

RESUMO

BACKGROUND: Oblacinska sour cherry, an autochthonous cultivar, is the most planted cultivar in Serbian commercial orchards. Owing to its long cultivation under different agro-ecological conditions, it is a mixture of different clones. To obtain comprehensive information on Oblacinska sour cherry fruit, the total carbohydrate composition, total phenolic content, total anthocyanin content, antioxidant activity and polyphenolic profiles of 39 clones were investigated. RESULTS: Fructose was found to be the dominant sugar, followed by glucose, sorbitol and sucrose. Rutin and chlorogenic acid were the most abundant polyphenols. Some clones contained pinobanksin, hesperetin and galangin, which, to best knowledge, is the first time these compounds have been reported in sour cherry fruit. CONCLUSION: The data obtained showed huge variation within the germplasm studied, confirming the fact that Oblacinska sour cherry is not a cultivar but a population.


Assuntos
Frutas/química , Promoção da Saúde , Prunus avium , Paladar , Antocianinas/análise , Antioxidantes/análise , Carboidratos/análise , Ácido Clorogênico/análise , Frutose/análise , Fenóis/análise , Extratos Vegetais/química , Polifenóis/análise , Rutina/análise , Sérvia
16.
Asian Pac J Cancer Prev ; 16(1): 163-7, 2015.
Artigo em Inglês | MEDLINE | ID: mdl-25640345

RESUMO

BACKGROUND: Cancer is a major health problem at global level. It is increasingly registered in Iraq and Basrah but the epidemiological situation, though becoming better documented, is still questionable regarding the adequacy of data. OBJECTIVE: The study aimed to measure the incidence of cancer in Basrah. MATERIALS AND METHODS: The results presented in this paper are part of a large household survey carried out in Basrah governorate-southern Iraq over a 12 month period (January to December 2013). It involved a detailed interview with adult respondents from each and every household enrolled in the study during a three-year recall period about the incidence of cancer. A total of 6,999 households were covered yielding 40,684 persons. RESULTS: The total number of new cancer cases reported over the three- year recall period (2010-2012) was 112. The average annual incidence rate of all cancers was 91.8 per 100,000 population with a higher rate for females (109.7) compared to males (74.3) The overall age standardized rate was 150.7 per 100,000. The highest incidence rate was recorded for the Southern part of the governorate (Abul-Khasib and Fao ) at 138.8 per 100,000 and the lowest was for East of Basrah (Shatt-Arab District) at 78.0 per 100,000. With respect to cancer types, the main cancers were those of breast, lung, larynx-pharynx, leukaemia, colon-rectum and urinary bladder. These six cancers accounted for 51.5% of all reported cases. Other important cancers were those of brain, bones, pancreas and liver, accounting for a further 17.9%. CONCLUSIONS: The pattern of cancer in Basrah is generally similar to the pattern at the national level in terms of age, sex and topography but the incidence rate according to the present household survey is higher than any previously reported figures. Household surveys for cancer seem feasible albeit difficult and costly.


Assuntos
Neoplasias/epidemiologia , Adolescente , Adulto , Idoso , Criança , Pré-Escolar , Estudos Transversais , Coleta de Dados , Feminino , Humanos , Incidência , Iraque/epidemiologia , Masculino , Pessoa de Meia-Idade , Sistema de Registros , Estudos Retrospectivos , Adulto Jovem
17.
J Clin Pharm Ther ; 39(3): 272-6, 2014 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-24593154

RESUMO

WHAT IS KNOWN AND OBJECTIVE: Infections due to multidrug-resistant gram-negative bacteria (MDR-GNB) are a significant burden to the healthcare system globally. Colistin is the drug of choice for MDR-GNB and recent studies recommend high doses. This study investigated the safety of low-dose colistin and the relationship of minimum inhibitory concentration (MIC) of colistin with bacterial cure in the treatment for MDR-GNB infections. METHODS: Computerized dispensing records identified all patients who received colistin during January 2010 and December 2011. Patients who were aged < 12 years old, who received colistin for < 72 h or had moderate to severe renal impairment were excluded. Medical records of the remaining patients were reviewed for the necessary data to determine the bacterial cure and nephrotoxicity of colistin. Multivariate logistic regression analysis was used to determine the predictors of bacterial cure. RESULTS: A total of 125 evaluable patients received colistin during the study period. Ninety-four of 125 (75·2%) patients achieved bacterial cure. No statistically significant differences were observed between patients who achieved and failed to achieve bacterial cure with regards to age, gender, site of infection, mg/kg dose or duration of colistin use. The average MIC in the bacterial cure group was significantly lower than the MIC in the bacterial failure group (P = 0·002). Similarly, 30-day mortality from the last dose of colistin was significantly lower in the bacterial cure group (P = 0·002). Nephrotoxicity occurred in 12·8% of patients and was not associated with the dose of colistin or concomitant use of nephrotoxic medications. MIC of <1 µg/mL was the only significant independent predictor of bacterial cure in the multivariate logistic regression analysis (P = 0·015), whereas infection caused by MDR Klebsiella pneumonia was an independent risk factor for bacterial failure (P = 0·049). WHAT IS NEW AND CONCLUSION: Low-dose colistin is an effective option in the treatment for infections caused by MDR-GNB with a low incidence of nephrotoxicity. Patients who achieved bacterial cure had significantly lower MIC values of colistin against MDR-GNB than those who failed to achieve it. Colistin dose should be based on the MIC data of a given patient or local antimicrobial sensitivity data to maximize its efficacy.


Assuntos
Antibacterianos/uso terapêutico , Colistina/uso terapêutico , Farmacorresistência Bacteriana Múltipla , Infecções por Bactérias Gram-Negativas/tratamento farmacológico , Injúria Renal Aguda/induzido quimicamente , Adulto , Idoso , Idoso de 80 Anos ou mais , Antibacterianos/administração & dosagem , Antibacterianos/efeitos adversos , Colistina/administração & dosagem , Colistina/efeitos adversos , Relação Dose-Resposta a Droga , Feminino , Humanos , Masculino , Testes de Sensibilidade Microbiana , Pessoa de Meia-Idade
18.
Ann Oncol ; 24 Suppl 7: vii41-47, 2013 Oct.
Artigo em Inglês | MEDLINE | ID: mdl-24001762

RESUMO

This article introduces palliative care to cancer patients in Middle Eastern countries. It considers the importance of the multidisciplinary team in providing an adequate service to the patient and his/her family. It provides views of professionals from the various countries with regard to the role of the nurse in such teams; whereby the three elements of palliative care nursing entail: 1. Working directly with patients and families; 2. Working with other health and social care professionals to network and co-ordinate services; and 3. working at an organizational level to plan, develop and manage service provision in local, regional and national settings. This article also details the challenges that nurses face in the Middle East and outlines the preferable ways to overcome such challenges. The latter include more focused educational activities at the undergraduate and graduate levels and continuous clinical training throughout their work as palliative care nurse specialists.


Assuntos
Enfermagem de Cuidados Paliativos na Terminalidade da Vida , Neoplasias/terapia , Equipe de Assistência ao Paciente , Envelhecimento , Humanos , Oriente Médio , Enfermeiras e Enfermeiros , Cuidados Paliativos
19.
J Mycol Med ; 22(2): 167-72, 2012 Jun.
Artigo em Inglês | MEDLINE | ID: mdl-23518019

RESUMO

OBJECTIVE: To evaluate the relationship between elastase activity of different Aspergillus fumigatus (A. fumigatus) isolates and their pathogenicity in mice. MATERIAL AND METHODS: The animals were intravenously (IV) infected with 1×10(6) conidia/mouse. The elastase activity in mice sera and survival time were determined. All animals were sacrified at the end of the fourth week, and autopsies were performed for histopathological examination. The tissue sections were stained with Periodic Acid Schiff (PAS) and Verhoeff's techniques. RESULTS: The highest elastase activity was associated with the sera of infected mice with elastase-producing A. fumigatus AIR78 as standard strain (0.18±0.02mm), followed by infected animals with elastase-producing isolates (0.16±0.02mm) and control mice (0.14±0.02mm). The elastase activity index (EAI) was determined in value of 0.92±0.27. The survival times in mice infected with elastase-producing isolate and in control group were 21.6 and 30 days, respectively. Histopathological studies showed that the heart and kidneys were more infected by Aspergillus hyphae than other tissues. CONCLUSION: It was concluded that there is a significant relationship between elastase activity and survival time in mice with aspergillosis.


Assuntos
Aspergilose/microbiologia , Aspergillus fumigatus/enzimologia , Fungemia/microbiologia , Elastase Pancreática/fisiologia , Animais , Aspergilose/patologia , Aspergillus fumigatus/patogenicidade , Encéfalo/microbiologia , Contagem de Colônia Microbiana , Fungemia/patologia , Humanos , Aspergilose Pulmonar Invasiva/microbiologia , Aspergilose Pulmonar Invasiva/patologia , Masculino , Camundongos , Especificidade de Órgãos , Elastase Pancreática/análise , Esporos Fúngicos , Virulência , Vísceras/microbiologia
20.
J Comput Chem ; 33(6): 673-84, 2012 Mar 05.
Artigo em Inglês | MEDLINE | ID: mdl-22173969

RESUMO

We present the magnetic and optical properties of various combinations of ordered spin state configurations between low-spin (LS) state, intermediate-spin (IS) state, and high-spin (HS) state of LaCoO(3) . In this study, we use the state-of-the-art first principles calculations based on generalized gradient (GGA) + Hubbard U approach. The excited-state properties of different spin configurations of LaCoO(3) such as the X-ray absorption spectra, optical conductivity, reflectivity, and electron energy loss are calculated. We have demonstrated that the optical spectra results can be used for analyzing the spin state of Co(3+) ion. The first specie is the local excitation of IS cobalt ions in the LS ground state. The second excitation leads to the stabilization of the mixed IS/HS Co(3+) metallic state. At low temperature, the comparison between O 2p and Co 3d projected density of states with the experimental valence band spectra indicates significant IS Co(3+) ions and this is in sharp contrast to the HS state which is negligible. The line shape of O 2s and Co 3d core level spectra are well reproduced in this study. The present results are in excellent agreement with the available experimental data. The variation in the spectra of different configurations of LaCoO(3) suggests a changing in the spin state as the temperature is enhanced from 90 to 500 K.

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