148 research outputs found
Self-Energy and Excitonic Effects in the Electronic and Optical Properties of TiO2 Crystalline Phases
We present a unified ab-initio study of electronic and optical properties of
TiO2 rutile and anatase phases, with a combination of Density Functional Theory
and Many Body Perturbation Theory techniques. The consistent treatment of
exchange-correlation, with the inclusion of many body one-particle and
two-particles effects in self-energy and electron-hole interaction, produces a
high quality description of electronic and optical properties, giving, for some
quantities, the first available estimation for this compound. In particular, we
give a quantitative, direct evaluation of the electronic and direct optical
gaps, clarifying their role with respect to previous values obtained by various
experimental techniques. We obtain a description for both electronic gap and
optical spectra that is consistent with experiments, analysing the role of
different contributions to the experimental optical gap and relating them to
the level of theory used in our calculations. We also show the spatial nature
of excitons in the two crystalline phases, highlighting the localization
character of different optical transitions. This paper aims at understanding
and firmly establishing electro-optical bulk properties, so far not yet
clarified, of this material of fundamental and technological interest for green
energy applications.Comment: 33 pages, 7 figure
All-electron GW calculation based on the LAPW method: application to wurtzite ZnO
We present a new, all-electron implementation of the GW approximation and
apply it to wurtzite ZnO. Eigenfunctions computed in the local-density
approximation (LDA) by the full-potential linearized augmented-plane-wave
(LAPW) or the linearized muffin-tin-orbital (LMTO) method supply the input for
generating the Green function G and the screened Coulomb interaction W. A mixed
basis is used for the expansion of W, consisting of plane waves in the
interstitial region and augmented-wavefunction products in the
augmentation-sphere regions. The frequency-dependence of the dielectric
function is computed within the random-phase approximation (RPA), without a
plasmon-pole approximation. The Zn 3d orbitals are treated as valence states
within the LDA; both core and valence states are included in the self-energy
calculation. The calculated bandgap is smaller than experiment by about 1eV, in
contrast to previously reported GW results. Self-energy corrections are
orbital-dependent, and push down the deep O 2s and Zn 3d levels by about 1eV
relative to the LDA. The d level shifts closer to experiment but the size of
shift is underestimated, suggesting that the RPA overscreens localized states.Comment: 10 pages, 3 figures, submitted to Phys. Rev.
RCAS1 as a tumour progression marker: an independent negative prognostic factor in gallbladder cancer
Receptor-binding cancer antigen expressed on SiSo cells (RCAS1) induces apoptosis in immune cells bearing the RCAS1 receptor. We sought to determine RCAS1 involvement in the origin and progression of gallbladder cancer, and also implications of RCAS1 for patient survival. RCAS1 expression was examined immunohistochemically in 110 surgically resected gallbladder specimens. The gallbladders represented 20 cases of cholecystitis with no associated pancreaticobiliary maljunction; 23 cases of cholecystitis with pancreaticobiliary maljunction; 14 cases of adenomyomatosis; 7 adenomas; and 46 cancers. High expression of RCAS1 (immunoreactivity in over 25% of cells) was observed in 32 of the 46 cancers (70%), but not in other diseases, including pre-cancerous conditions. RCAS1 immunoreactivity was associated with depth of tumour invasion (P = 0.0180), lymph node metastasis (P = 0.0033), lymphatic involvement (P = 0.0104), venous involvement (P = 0.0224), perineural involvement (P = 0.0351) and stage by the tumour, nodes and metastases (TNM) classification (P = 0.0026). Thus, RCAS1 expression may be a relatively late event in gallbladder carcinogenesis possibly promoting tumour progression. Cox regression multivariate analysis demonstrated RCAS1 positivity to be an independent negative predictor for survival (P = 0.0337; risk ratio, 12.690; 95% confidence interval, 1.216–132.423). High expression of RCAS1 significantly correlated with tumour progression and predicted poor outcome in gallbladder cancer. © 2001 Cancer Research Campaign http://www.bjcancer.co
The association between RCAS1 expression in laryngeal and pharyngeal cancer and its healthy stroma with cancer relapse
Management of gastric conduit dehiscence with self-expanding metal stents: a case report on salvaging the gastric conduit
Mucin-hypersecreting bile duct neoplasm characterized by clinicopathological resemblance to intraductal papillary mucinous neoplasm (IPMN) of the pancreas
<p>Abstract</p> <p>Background</p> <p>Although intraductal papillary mucinous neoplasm (IPMN) of the pancreas is acceptable as a distinct disease entity, the concept of mucin-secreting biliary tumors has not been fully established.</p> <p>Case presentation</p> <p>We describe herein a case of mucin secreting biliary neoplasm. Imaging revealed a cystic lesion 2 cm in diameter at the left lateral segment of the liver. Duodenal endoscopy revealed mucin secretion through an enlarged papilla of Vater. On the cholangiogram, the cystic lesion communicated with bile duct, and large filling defects caused by mucin were observed in the dilated common bile duct. This lesion was diagnosed as a mucin-secreting bile duct tumor. Left and caudate lobectomy of the liver with extrahepatic bile duct resection and reconstruction was performed according to the possibility of the tumor's malignant behavior. Histological examination of the specimen revealed biliary cystic wall was covered by micropapillary neoplastic epithelium with mucin secretion lacking stromal invasion nor ovarian-like stroma. The patient has remained well with no evidence of recurrence for 38 months since her operation.</p> <p>Conclusion</p> <p>It is only recently that the term "intraductal papillary mucinous neoplasm (IPMN)," which is accepted as a distinct disease entity of the pancreas, has begun to be used for mucin-secreting bile duct tumor. This case also seemed to be intraductal papillary neoplasm with prominent cystic dilatation of the bile duct.</p
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