Abstract Four complex metal antimony tartrates have been synthesized in single crystal form by slowly evaporating aqueous solutions of potassium antimony tartrate (tartar emetic) and metal nitrates or chlorides. Crystal structures of these compounds all contain infinite layers formed by linking antimony tartrate dimers with M–O bonds, with M = Li, La, Ce or Nd. Dehydration of the La and Ce compounds at elevated temperatures led to new layered structures via single-crystal to single-crystal transformations.
{"title":"Layered structures based on antimony tartrate dimers","authors":"Xiqu Wang, A. Jacobson","doi":"10.1515/zkri-2022-0033","DOIUrl":"https://doi.org/10.1515/zkri-2022-0033","url":null,"abstract":"Abstract Four complex metal antimony tartrates have been synthesized in single crystal form by slowly evaporating aqueous solutions of potassium antimony tartrate (tartar emetic) and metal nitrates or chlorides. Crystal structures of these compounds all contain infinite layers formed by linking antimony tartrate dimers with M–O bonds, with M = Li, La, Ce or Nd. Dehydration of the La and Ce compounds at elevated temperatures led to new layered structures via single-crystal to single-crystal transformations.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"361 - 366"},"PeriodicalIF":1.2,"publicationDate":"2022-07-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49654274","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract The lutetium-rich intermetallic compound Lu37Ru16.4In4 was synthesized by induction melting of the elements in a sealed tantalum ampoule and subsequent annealing. The Lu37Ru16.4In4 structure was refined from single crystal X-ray diffractometer data: new type, I a 3 ‾ d $Iaoverline{3}d$ , a = 2756.21(11) pm, wR2 = 0.0579, 3056 F2 values and 92 variables. The superstructure formation of Lu37Ru16.4In4 is discussed on the basis of a group–subgroup scheme starting from the bcc structure as the aristotype.
{"title":"Lu37Ru16.4In4 – coloring and vacancy formation in a new structure type closely related to a 8 × 8 × 8 bcc superstructure","authors":"N. Gulay, G. Kreiner, Y. Kalychak, R. Pöttgen","doi":"10.1515/zkri-2022-0031","DOIUrl":"https://doi.org/10.1515/zkri-2022-0031","url":null,"abstract":"Abstract The lutetium-rich intermetallic compound Lu37Ru16.4In4 was synthesized by induction melting of the elements in a sealed tantalum ampoule and subsequent annealing. The Lu37Ru16.4In4 structure was refined from single crystal X-ray diffractometer data: new type, I a 3 ‾ d $Iaoverline{3}d$ , a = 2756.21(11) pm, wR2 = 0.0579, 3056 F2 values and 92 variables. The superstructure formation of Lu37Ru16.4In4 is discussed on the basis of a group–subgroup scheme starting from the bcc structure as the aristotype.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"293 - 302"},"PeriodicalIF":1.2,"publicationDate":"2022-07-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42824133","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
C. Garcia-Ramos, V. Cascos, J. Prado-Gonjal, Rainer Schmidt, M. Fernández‐Díaz, K. Krezhov, J. Alonso
Abstract In this work, two new perovskites of composition BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ, designed from ab-initio calculations to fulfill different requisites of cathode materials for solid-oxide fuel cells (SOFC), were prepared and studied from the structural point of view from neutron powder diffraction (NPD) data. They are both derivatives of BaFeO3 hexagonal perovskite (space group P6 3 /mmc), typified as the 6H polytype, stabilized when the perovskite tolerance factor slightly overpasses the unity. Whereas BaFe0.875Re0.125O3−δ keeps this structural type, as demonstrated in this crystallographic study from NPD data at 295 and 4 K, with unit-cell parameters a = 5.70177(7); c = 14.0334(2) Å at 295 K, the second material, BaFe0.75Ta0.25O3−δ, is cubic and can be defined in the Pm-3m space group, corresponding of the perovskite arystotype, with a = 4.05876(3) Å. A conspicuous oxygen deficiency is observed, with a refined stoichiometry of 2.86(3) per formula unit. The anisotropic displacement factors for oxygen atoms in this last material are flattened disks perpendicular to the (Fe,Ta)-O-(Fe,Ta) direction, suggesting a dynamic tilting of the octahedra that could be related to the oxygen motion via oxygen vacancies across the structure. This is a pre-requisite for functional mixed-ionic-electronic (MIEC) materials performing as cathodes in SOFC.
{"title":"BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ as potential cathodes for solid-oxide fuel-cells: a structural study from neutron diffraction data","authors":"C. Garcia-Ramos, V. Cascos, J. Prado-Gonjal, Rainer Schmidt, M. Fernández‐Díaz, K. Krezhov, J. Alonso","doi":"10.1515/zkri-2022-0027","DOIUrl":"https://doi.org/10.1515/zkri-2022-0027","url":null,"abstract":"Abstract In this work, two new perovskites of composition BaFe0.875Re0.125O3−δ and BaFe0.75Ta0.25O3−δ, designed from ab-initio calculations to fulfill different requisites of cathode materials for solid-oxide fuel cells (SOFC), were prepared and studied from the structural point of view from neutron powder diffraction (NPD) data. They are both derivatives of BaFeO3 hexagonal perovskite (space group P6 3 /mmc), typified as the 6H polytype, stabilized when the perovskite tolerance factor slightly overpasses the unity. Whereas BaFe0.875Re0.125O3−δ keeps this structural type, as demonstrated in this crystallographic study from NPD data at 295 and 4 K, with unit-cell parameters a = 5.70177(7); c = 14.0334(2) Å at 295 K, the second material, BaFe0.75Ta0.25O3−δ, is cubic and can be defined in the Pm-3m space group, corresponding of the perovskite arystotype, with a = 4.05876(3) Å. A conspicuous oxygen deficiency is observed, with a refined stoichiometry of 2.86(3) per formula unit. The anisotropic displacement factors for oxygen atoms in this last material are flattened disks perpendicular to the (Fe,Ta)-O-(Fe,Ta) direction, suggesting a dynamic tilting of the octahedra that could be related to the oxygen motion via oxygen vacancies across the structure. This is a pre-requisite for functional mixed-ionic-electronic (MIEC) materials performing as cathodes in SOFC.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"303 - 309"},"PeriodicalIF":1.2,"publicationDate":"2022-07-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42677081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract The comparison of the evolution of the mechanical properties (elastic modulus and hardness) after step-wise thermal annealing for 1 and 16 h up to 900 K of a radiation-damaged pyrochlore (∼35% amorphous fraction; 1.8 wt% ThO2) provides insights to the time-temperature dependence of the recrystallization behavior. Especially the elastic modulus, directly related to interatomic bonding, enables the correlation with the amount of amorphous fraction. From this a pronounced effect of the annealing time on percolation behavior could be deduced. Evolved gas analysis indicate dehydration in the course of the structural reorganization process.
{"title":"Partially disordered pyrochlore: time-temperature dependence of recrystallization and dehydration","authors":"T. Beirau, C. Reissner, H. Pöllmann, U. Bismayer","doi":"10.1515/zkri-2022-0006","DOIUrl":"https://doi.org/10.1515/zkri-2022-0006","url":null,"abstract":"Abstract The comparison of the evolution of the mechanical properties (elastic modulus and hardness) after step-wise thermal annealing for 1 and 16 h up to 900 K of a radiation-damaged pyrochlore (∼35% amorphous fraction; 1.8 wt% ThO2) provides insights to the time-temperature dependence of the recrystallization behavior. Especially the elastic modulus, directly related to interatomic bonding, enables the correlation with the amount of amorphous fraction. From this a pronounced effect of the annealing time on percolation behavior could be deduced. Evolved gas analysis indicate dehydration in the course of the structural reorganization process.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"287 - 291"},"PeriodicalIF":1.2,"publicationDate":"2022-06-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45291976","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
M. Horiacha, G. Nychyporuk, R. Pöttgen, D. Kaczorowski, V. Zaremba
Abstract The GdNi2Ga3In type crystal structures (Pnma) of the quaternary intermetallic compounds TbNi2Ga3.03(1)In0.97(1) (a = 2.41554(2), b = 0.41614(4), c = 0.92220(10) nm, wR2 = 0.0512, 2006 F2 values, 90 parameters) and HoNi2Ga3.03(2)In0.97(2) (a = 2.41822(7), b = 0.41400(15), c = 0.9199(3) nm, wR2 = 0.0588, 1980 F2 values, 89 parameters) were refined from the single crystal X-ray diffraction data. Single crystals were obtained by high-frequency annealing of the samples in sealed tantalum ampoules. The compounds with RE = Y, Dy and Ho are isotypic and were characterized by powder X-ray diffraction. The magnetic behaviour of the compounds RENi2Ga3In (RE = Y, Dy, Ho) was characterized by means of magnetization and dc magnetic susceptibility measurements, carried out in the temperature range 1.72–400 K in external magnetic fields up to 5 T. YNi2Ga3In was found to be a Pauli paramagnet with a molar magnetic susceptibility of about 4⋅10−5 emu mol−1 at room temperature. DyNi2Ga3In and HoNi2Ga3In are Curie-Weiss paramagnets which order antiferromagnetically below TN = 10.5 K (DyNi2Ga3In) and 4.4 K (HoNi2Ga3In).
{"title":"Crystal structure and magnetic properties of some compounds with GdNi2Ga3In type structure","authors":"M. Horiacha, G. Nychyporuk, R. Pöttgen, D. Kaczorowski, V. Zaremba","doi":"10.1515/zkri-2022-0024","DOIUrl":"https://doi.org/10.1515/zkri-2022-0024","url":null,"abstract":"Abstract The GdNi2Ga3In type crystal structures (Pnma) of the quaternary intermetallic compounds TbNi2Ga3.03(1)In0.97(1) (a = 2.41554(2), b = 0.41614(4), c = 0.92220(10) nm, wR2 = 0.0512, 2006 F2 values, 90 parameters) and HoNi2Ga3.03(2)In0.97(2) (a = 2.41822(7), b = 0.41400(15), c = 0.9199(3) nm, wR2 = 0.0588, 1980 F2 values, 89 parameters) were refined from the single crystal X-ray diffraction data. Single crystals were obtained by high-frequency annealing of the samples in sealed tantalum ampoules. The compounds with RE = Y, Dy and Ho are isotypic and were characterized by powder X-ray diffraction. The magnetic behaviour of the compounds RENi2Ga3In (RE = Y, Dy, Ho) was characterized by means of magnetization and dc magnetic susceptibility measurements, carried out in the temperature range 1.72–400 K in external magnetic fields up to 5 T. YNi2Ga3In was found to be a Pauli paramagnet with a molar magnetic susceptibility of about 4⋅10−5 emu mol−1 at room temperature. DyNi2Ga3In and HoNi2Ga3In are Curie-Weiss paramagnets which order antiferromagnetically below TN = 10.5 K (DyNi2Ga3In) and 4.4 K (HoNi2Ga3In).","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"281 - 286"},"PeriodicalIF":1.2,"publicationDate":"2022-05-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49298081","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Mehmet Ilhan Şahin, Duygu Demirkan Özyürek, Alperen Vural, Gökmen Zararsız, Ibrahim Ketenci, Yaşar Ünlü
Background and objectives: This study aims to evaluate the capacity of wideband tympanometry (WBT) in predicting the prognosis of otitis media with effusion (OME).
Subjects and methods: Sixty-one ears with effusion and 30 healthy ears of children were enrolled. The patients were followed up monthly using WBT. After the completion of measurements, the ears were separated into four groups according to the duration of recovery; Group 1: Good prognosis (≤1-month, n=18), Group 2: Worse prognosis (>1-month, n=29), Group 3: Surgical (no recovery, n=14), and Group 4: Control (healthy ears, n=30). Tympanometric peak pressure (TPP), resonance frequency (RF), and absorbance levels were compared within and between the groups.
Results: The TPP and RF values of the study group were lower than those of the controls (p<0.001). The ears with OME had lower absorbance measures than the controls at all frequencies; the differences were significant at 250, 500, and 1,000 Hz (p<0.001). However, at 2,000 Hz, the absorbance levels of the ears with OME were similar with those of the control group only in the good prognosis group (p>0.05). The receiver-operating characteristic analysis revealed that absorbance measures over 0.237 and 0.311 at 1,000 Hz and 2,000 Hz, respectively, have sensitivities and specificities over 70% for prediction of good prognosis, and the calculated odd ratio for these measures were 6 (p<0.05).
Conclusions: WBT measurement is promising in predicting the recovery of OME in children.
{"title":"Can Wideband Tympanometry Predict the Prognosis of Otitis Media With Effusion?","authors":"Mehmet Ilhan Şahin, Duygu Demirkan Özyürek, Alperen Vural, Gökmen Zararsız, Ibrahim Ketenci, Yaşar Ünlü","doi":"10.7874/jao.2021.00633","DOIUrl":"10.7874/jao.2021.00633","url":null,"abstract":"<p><strong>Background and objectives: </strong>This study aims to evaluate the capacity of wideband tympanometry (WBT) in predicting the prognosis of otitis media with effusion (OME).</p><p><strong>Subjects and methods: </strong>Sixty-one ears with effusion and 30 healthy ears of children were enrolled. The patients were followed up monthly using WBT. After the completion of measurements, the ears were separated into four groups according to the duration of recovery; Group 1: Good prognosis (≤1-month, n=18), Group 2: Worse prognosis (>1-month, n=29), Group 3: Surgical (no recovery, n=14), and Group 4: Control (healthy ears, n=30). Tympanometric peak pressure (TPP), resonance frequency (RF), and absorbance levels were compared within and between the groups.</p><p><strong>Results: </strong>The TPP and RF values of the study group were lower than those of the controls (p<0.001). The ears with OME had lower absorbance measures than the controls at all frequencies; the differences were significant at 250, 500, and 1,000 Hz (p<0.001). However, at 2,000 Hz, the absorbance levels of the ears with OME were similar with those of the control group only in the good prognosis group (p>0.05). The receiver-operating characteristic analysis revealed that absorbance measures over 0.237 and 0.311 at 1,000 Hz and 2,000 Hz, respectively, have sensitivities and specificities over 70% for prediction of good prognosis, and the calculated odd ratio for these measures were 6 (p<0.05).</p><p><strong>Conclusions: </strong>WBT measurement is promising in predicting the recovery of OME in children.</p>","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"63 1","pages":""},"PeriodicalIF":1.1,"publicationDate":"2022-05-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89095450","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract This paper presents a set of files for working with Topas software in order to calculate the thermal expansion coefficients of a crystal phase as a function of the temperature from a set of powder diffractograms. All the calculations and profile fittings are performed in the same run, in cascade and without interruption. Free graphics software GNUPLOT reads the output files in order to display both the characteristic three-dimensional thermal expansion surface and any section of this surface. The results are also generated as text files. The files also calculate the thermal expansion coefficients in any [u, v, w] direction and at any temperature, and the angles between the principal axes and the crystallographic axes. The user can modify the input text files to their requirements. The calculations have been checked with calculated diffractograms at different temperatures for a triclinic, monoclinic and tetragonal phase. The calculated coefficients have been compared with previous works and show good agreement. The extent to which the peak/noise ratio of the diffractogram affects the calculated thermal expansion coefficients is also discussed.
{"title":"Direct determination of thermal expansion coefficients from the profile fitting of a diffractogram","authors":"Raffaele Sentiero, F. Gispert-Guirado","doi":"10.1515/zkri-2022-0016","DOIUrl":"https://doi.org/10.1515/zkri-2022-0016","url":null,"abstract":"Abstract This paper presents a set of files for working with Topas software in order to calculate the thermal expansion coefficients of a crystal phase as a function of the temperature from a set of powder diffractograms. All the calculations and profile fittings are performed in the same run, in cascade and without interruption. Free graphics software GNUPLOT reads the output files in order to display both the characteristic three-dimensional thermal expansion surface and any section of this surface. The results are also generated as text files. The files also calculate the thermal expansion coefficients in any [u, v, w] direction and at any temperature, and the angles between the principal axes and the crystallographic axes. The user can modify the input text files to their requirements. The calculations have been checked with calculated diffractograms at different temperatures for a triclinic, monoclinic and tetragonal phase. The calculated coefficients have been compared with previous works and show good agreement. The extent to which the peak/noise ratio of the diffractogram affects the calculated thermal expansion coefficients is also discussed.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"259 - 269"},"PeriodicalIF":1.2,"publicationDate":"2022-05-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"41826129","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract All the structural classes (SCs) of molecular crystals, which are possible to be formed by a sole intermolecular bearing contact, are derived from 1,1- and 2,1-transitive nets. There are 160 (167 including enantiomorphic pairs) monosystemic SCs (in which the molecules occupy one crystallographic orbit) and 244 (248) bisystemic SCs (in which the molecules occupy two crystallographic orbits), i.e. 404 (411) SCs in all. These are the only SCs which can correspond to a homodesmic crystal structure, either organic, or inorganic, in which the structural units are bonded in a single way. Statistical investigation of the Cambridge Structural Database (CSD) shows that ∼1% of monosystemic molecular crystals can be formed by a sole intermolecular bearing contact.
{"title":"Molecular crystals with a sole bearing contact: structural classes and statistical data","authors":"A. Banaru, A. Bond, S. Aksenov, D. Banaru","doi":"10.1515/zkri-2022-0017","DOIUrl":"https://doi.org/10.1515/zkri-2022-0017","url":null,"abstract":"Abstract All the structural classes (SCs) of molecular crystals, which are possible to be formed by a sole intermolecular bearing contact, are derived from 1,1- and 2,1-transitive nets. There are 160 (167 including enantiomorphic pairs) monosystemic SCs (in which the molecules occupy one crystallographic orbit) and 244 (248) bisystemic SCs (in which the molecules occupy two crystallographic orbits), i.e. 404 (411) SCs in all. These are the only SCs which can correspond to a homodesmic crystal structure, either organic, or inorganic, in which the structural units are bonded in a single way. Statistical investigation of the Cambridge Structural Database (CSD) shows that ∼1% of monosystemic molecular crystals can be formed by a sole intermolecular bearing contact.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"271 - 279"},"PeriodicalIF":1.2,"publicationDate":"2022-04-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44959812","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Abstract The system SrO(SrTiO3) n contains promising compounds for several applications, whose functionalities all depend in particular on the band structure of the respective crystal. While the electronic structure of SrO and SrTiO3 is sufficiently clarified in literature, there is a lack of information concerning the Ruddlesden–Popper (RP) phases. In this work, density functional theory is used to compute the electronic structure for the homologous series with n = 0–3, ∞. The according band structures are presented and effective masses are given for the complete system. In addition, the calculations are consulted to discuss the thermodynamical stability of the RP phases, confirming the gain of formation energy up to n = 3, as reported in recent literature. A promising possibility for applications has been found, analyzing theses band structures: As the optical gaps at distinct high-symmetry points of the Brillouin zone show different dependencies on the lattice parameters, as it is reported for SrO in literature, a similar behavior could be expected in particular for the RP phase with n = 1.
{"title":"Electronic structure of the homologous series of Ruddlesden–Popper phases SrO(SrTiO3) n , (n = 0–3, ∞)","authors":"C. Ludt, M. Zschornak","doi":"10.1515/zkri-2021-2077","DOIUrl":"https://doi.org/10.1515/zkri-2021-2077","url":null,"abstract":"Abstract The system SrO(SrTiO3) n contains promising compounds for several applications, whose functionalities all depend in particular on the band structure of the respective crystal. While the electronic structure of SrO and SrTiO3 is sufficiently clarified in literature, there is a lack of information concerning the Ruddlesden–Popper (RP) phases. In this work, density functional theory is used to compute the electronic structure for the homologous series with n = 0–3, ∞. The according band structures are presented and effective masses are given for the complete system. In addition, the calculations are consulted to discuss the thermodynamical stability of the RP phases, confirming the gain of formation energy up to n = 3, as reported in recent literature. A promising possibility for applications has been found, analyzing theses band structures: As the optical gaps at distinct high-symmetry points of the Brillouin zone show different dependencies on the lattice parameters, as it is reported for SrO in literature, a similar behavior could be expected in particular for the RP phase with n = 1.","PeriodicalId":48676,"journal":{"name":"Zeitschrift Fur Kristallographie-Crystalline Materials","volume":"237 1","pages":"201 - 214"},"PeriodicalIF":1.2,"publicationDate":"2022-04-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42230714","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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