Solid State Communications最新文献_第10页

Investigating structural and electronic features, band gap modulation, and optical absorption in ASnCl₃ (A = Na, K) perovskites for optoelectronic applications 研究用于光电应用的ASnCl₃（A = Na， K）钙钛矿的结构和电子特性、带隙调制和光吸收

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-25 DOI: 10.1016/j.ssc.2025.115850

Dhan Raj Lawati , Junaid Khan , A. Dutta , Boumaza Akila , Norah Algethami , M.S. Al-Buriahi

{"title":"Investigating structural and electronic features, band gap modulation, and optical absorption in ASnCl₃ (A = Na, K) perovskites for optoelectronic applications","authors":"Dhan Raj Lawati , Junaid Khan , A. Dutta , Boumaza Akila , Norah Algethami , M.S. Al-Buriahi","doi":"10.1016/j.ssc.2025.115850","DOIUrl":"10.1016/j.ssc.2025.115850","url":null,"abstract":"<div><div>This study uses density functional theory (DFT) within the WIEN2k computational framework to explore the structural, elastic, and optoelectronic properties of cubic perovskite compounds ASnCl₃ (A = Na, K). The findings align well with earlier theoretical and experimental studies, confirming the cubic symmetry and structural stability of both materials. Elastic constants were calculated to verify their mechanical stability, revealing that both compounds are ductile and suitable for practical applications. The electronic band structure analysis shows direct band gaps of 1.462 eV for NaSnCl₃ and 0.825 eV for KSnCl₃, suggesting their potential as efficient semiconductors. These properties make them promising candidates for use in electronic and optoelectronic devices. Additionally, the optical properties were analyzed by calculating the absorption spectra over a photon energy range of 0–10 eV. The results indicate excellent absorption and reflectance characteristics, particularly in the visible and ultraviolet regions. This makes ASnCl₃ (A = Na, K) highly suitable for next-generation solar cells and advanced optoelectronic technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"398 ","pages":"Article 115850"},"PeriodicalIF":2.1,"publicationDate":"2025-01-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143093402","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Metal–insulator transition in the La1−xYxNiO3 series studied using the GGA + U method 采用GGA + U方法研究了La1−xYxNiO3系列的金属-绝缘子转变

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-23 DOI: 10.1016/j.ssc.2025.115847

Edjan Alves da Silva , Samuel Domenech de Candido , Miguel Abbate

{"title":"Metal–insulator transition in the La1−xYxNiO3 series studied using the GGA + U method","authors":"Edjan Alves da Silva , Samuel Domenech de Candido , Miguel Abbate","doi":"10.1016/j.ssc.2025.115847","DOIUrl":"10.1016/j.ssc.2025.115847","url":null,"abstract":"<div><div>We studied the changes in the electronic structure of La<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Y<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>NiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> between x = 0.00 and 0.25. The band structure calculations were carried out using the GGA + U method with U = 1.5 eV. The calculation of La<span><math><msub><mrow></mrow><mrow><mn>0</mn><mo>.</mo><mn>75</mn></mrow></msub></math></span>Y<sub>0.25</sub>NiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> was performed using the supercell approach. The parent LaNiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> compound is a paramagnetic metal with a rhombohedral structure. The doped La<sub>0.75</sub>Y<sub>0.25</sub>NiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> material is an antiferromagnetic insulator with a monoclinic structure, and present a distinct charge disproportionation at the inequivalent Ni sites. This study predicts that a metal–insulator transition is already realized in the La<span><math><msub><mrow></mrow><mrow><mn>1</mn><mo>−</mo><mi>x</mi></mrow></msub></math></span>Y<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>NiO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> series at x=0.25.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115847"},"PeriodicalIF":2.1,"publicationDate":"2025-01-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129004","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhancing the thermoelectric performance of Bi2Se3 single crystals via Sn doping 锡掺杂提高Bi2Se3单晶热电性能

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-21 DOI: 10.1016/j.ssc.2025.115849

Thi Huong Nguyen , Van Quang Nguyen , Phan Van Cuong , Nhat Nguyen Phan , Jong Ho Park , Sudong Park , Sunglae Cho

引用次数: 0

Finite spin units in frustrated spin chains of Ca3Co2O6 and the induced resonant quantum magnetoelectric effect Ca3Co2O6受挫自旋链中的有限自旋单元及诱导共振量子磁电效应

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-19 DOI: 10.1016/j.ssc.2025.115848

Gaoshang Gong , Yaran Duan , Xiaoying Chen , Minghao Wang , Zheng Li , Yongqiang Wang , Jin Zhou , Yuling Su

{"title":"Finite spin units in frustrated spin chains of Ca3Co2O6 and the induced resonant quantum magnetoelectric effect","authors":"Gaoshang Gong , Yaran Duan , Xiaoying Chen , Minghao Wang , Zheng Li , Yongqiang Wang , Jin Zhou , Yuling Su","doi":"10.1016/j.ssc.2025.115848","DOIUrl":"10.1016/j.ssc.2025.115848","url":null,"abstract":"<div><div>The subtle magnetic structure of one-dimensional frustrated Ca<sub>3</sub>Co<sub>2</sub>O<sub>6</sub> has become a puzzling issue for a long time. The mechanism of its fractional magnetization steps also remains in debate. In this study, our experimental results demonstrate that two kinds of finite spin units (isolated Co single-ion and dimer) form in the frustrated spin chains. The quantum tunneling of the isolated Co single-ion and dimer causes the magnetization jumps around 1.2 T and 2.4 T. For the third magnetization step around <em>μ</em><sub>0</sub><em>H</em><sub><em>S3</em></sub> = 3.6 T, it can be interpreted by the field induced transition from ferrimagnetic order to ferromagnetic order. At tunneling fields, the magnetic field dependent dielectric permittivity presents obvious anomalies, implying the resonant quantum magnetoelectric coupling effect. This resonant effect was first observed in Ca<sub>3</sub>Co<sub>2</sub>O<sub>6</sub>, it supplies additional evidence for the quantum tunneling. The present work not only extends the resonant quantum magnetoelectric coupling effect to spin frustrated Ca<sub>3</sub>Co<sub>2</sub>O<sub>6,</sub> but also plots the subtle magnetic structure of Ca<sub>3</sub>Co<sub>2</sub>O<sub>6</sub>.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115848"},"PeriodicalIF":2.1,"publicationDate":"2025-01-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128646","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Exploring Penta-BCN nanosheet as a promising anode material for rechargeable Mg-ion batteries: A computational study 探索5 - bcn纳米片作为可充电镁离子电池负极材料的前景：计算研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-18 DOI: 10.1016/j.ssc.2025.115839

Adnan Ali Khan , Sarah Abdullah Alsalhi , Amnah Mohammed Alsuhaibani , Moamen S. Refat , Muhammad Yar , Faisal Ali

{"title":"Exploring Penta-BCN nanosheet as a promising anode material for rechargeable Mg-ion batteries: A computational study","authors":"Adnan Ali Khan , Sarah Abdullah Alsalhi , Amnah Mohammed Alsuhaibani , Moamen S. Refat , Muhammad Yar , Faisal Ali","doi":"10.1016/j.ssc.2025.115839","DOIUrl":"10.1016/j.ssc.2025.115839","url":null,"abstract":"<div><div>The substantial increase in demand of clean and sustainable energies compels the scientific community to design new promising anode materials with fast charge/discharge rates. The current study presents pent-BCN as 2D anode material for Mg ions batteries through first principles simulations. The adsorption energy is negative up to the saturation limit of Mg ions onto penta-BCN, which confirms their binding stability. At saturation level, a maximum 22 (40.74 %) Mg ions were loaded on the most stable site with a specific capacity of 1778.79 m Ah/g. The diffusion barrier for loaded Mg ions onto penta-BCN is much smaller (0.28 and 0. 39 eV), which reveal the fast migration of Mg ions on penta-BCN monolayer. AIMD analysis indicates that fully loaded Mg ions penta-BCN is thermodynamically stable at 300K. The adsorption of Mg ions onto penta-BCN makes it metallic. The OCV decreases as loaded Mg ions concentration increases onto penta-BCN. At saturation level (40.74 %), penta-BCN exhibits 0.17 OCV, which reflects that the penta-BCN can further accommodate Mg ions. Hence, 2D penta-BCN can be an efficient anode material for Mg ions batteries. Furthermore, this study will also help experimentalists to explore new materials that can show high specific capacity and fast migration rate of adsorbed ions.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115839"},"PeriodicalIF":2.1,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128644","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Strengthening mechanisms and deformation behavior of Au/Ag bilayer using nanoindentation 纳米压痕强化Au/Ag双分子层的机理及变形行为

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-18 DOI: 10.1016/j.ssc.2025.115844

H. Mes-adi , M. Lablali , M. Ait ichou , K. Saadouni , M. Mazroui

{"title":"Strengthening mechanisms and deformation behavior of Au/Ag bilayer using nanoindentation","authors":"H. Mes-adi , M. Lablali , M. Ait ichou , K. Saadouni , M. Mazroui","doi":"10.1016/j.ssc.2025.115844","DOIUrl":"10.1016/j.ssc.2025.115844","url":null,"abstract":"<div><div>Thin-film coatings of metals, particularly Gold (Au) and Silver (Ag), have proven to be highly promising for improving the performance and efficiency of micro/nano-electromechanical systems (MEMS/NEMS). This interest needs to explore their mechanical properties. Here, nanoindentation is used to investigate the details of deformation mechanisms and mechanical properties of Au coating film on Ag substrate using molecular dynamics (MD) simulations. The effects of coating Au thickness and indentation velocity on the indented Au/Ag bilayers are investigated by analyzing the load-displacement, hardness, structure and dislocation movement. Most interestingly, the results reveal that the Au/Ag bilayer exhibits significant strengthening when the thickness of the coating Au film is decreased. It is found that the values of force and hardness increase as the coating Au film thickness decreases. Based on extraction dislocations analysis (DXA), a large number of dislocations propagate through the interface when the Au film thickness is below 12 Å. In addition, the variation of indentation velocity shows a significant effect on the mechanical properties of Au/Ag bilayers. The Common Neighbor Analysis (CNA) demonstrates that more defects are generated during nanoindentation process. Accordingly, the force and hardness are found to increase with increasing indentation velocity.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115844"},"PeriodicalIF":2.1,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Off-resonant photoluminescence spectroscopy of high-optical quality single photon emitters in GaN 氮化镓中高光学质量单光子发射器的非共振光致发光光谱

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-18 DOI: 10.1016/j.ssc.2025.115845

Nilesh Dalla , Paweł Kulboka , Michał Kobecki , Jan Misiak , Paweł Prystawko , Henryk Turski , Piotr Kossacki , Tomasz Jakubczyk

{"title":"Off-resonant photoluminescence spectroscopy of high-optical quality single photon emitters in GaN","authors":"Nilesh Dalla , Paweł Kulboka , Michał Kobecki , Jan Misiak , Paweł Prystawko , Henryk Turski , Piotr Kossacki , Tomasz Jakubczyk","doi":"10.1016/j.ssc.2025.115845","DOIUrl":"10.1016/j.ssc.2025.115845","url":null,"abstract":"<div><div>In this work, we analyze the relevance of excitation parameters on the emission from single-photon emitting defect centers in GaN. We investigate the absorption spectrum of different emitters by photoluminescence excitation technique at 10K. We report large spectral jumps (shifts up to 22meV) in the emitters’ zero-phonon line (ZPL). The likelihood of such jumps is increased by the change in excitation energy. The shifts could indicate a large built-in dipole moment of the defects and suggest a possibility to electrically tune their ZPL in a wide range. From the photoluminescence excitation studies, we observe that for majority of the emitters the absorption peaks exist between 2 and 2.55eV. The absorption peaks vary from emitter to emitter, and no universal absorption pattern is apparent. Finally, for selected emitters we observe significantly reduced spectral diffusion and instrument-limited linewidth of <span><math><mrow><mn>138</mn><mspace></mspace><mi>μ</mi><mi>eV</mi></mrow></math></span> (0.04 nm). These findings show a new perspective for atomic defect GaN emitters as sources of coherent photons, shine new light on their energy level structure and show the possibility of tuning the ZPL, paving the way to fully harness their potential for applications in quantum technologies.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115845"},"PeriodicalIF":2.1,"publicationDate":"2025-01-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128647","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Strain dependent physical properties of the lead-free perovoskite ZnZrO3 for energy device applications 用于能源器件的无铅钙钛矿ZnZrO3的应变依赖物理性质

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-17 DOI: 10.1016/j.ssc.2025.115846

Mubashir Hussain , Farooq Ali , Hamid Ullah , Asghar Ali , Young-Han Shin , Khalid M. Elhindi

{"title":"Strain dependent physical properties of the lead-free perovoskite ZnZrO3 for energy device applications","authors":"Mubashir Hussain , Farooq Ali , Hamid Ullah , Asghar Ali , Young-Han Shin , Khalid M. Elhindi","doi":"10.1016/j.ssc.2025.115846","DOIUrl":"10.1016/j.ssc.2025.115846","url":null,"abstract":"<div><div>Using first principle calculations, we investigated the effects of strain (tensile and compressive) on optoelectronics and thermoelectric properties of ZnZrO<sub>3</sub>. The unstrained ZnZrO<sub>3</sub> reveals an indirect band gap of 1.41 eV. The applied strain significantly tunes the band gap of ZnZrO<sub>3</sub>. Interestingly, the applied strain (−7%) alters the indirect band gap nature ZnZrO<sub>3</sub> to the direct one, which could be quite remarkable for solar cell industry. Moreover, the sharp absorption peaks confirms the direct transition of electrons from valence to conduction band in the visible region and ultra-violet region. Furthermore, the ZnZrO<sub>3</sub> exhibits an appropriate band-edge alignment with the redox potential of water. Additionally, the applied strain enhances the zT of ZnZrO<sub>3</sub> from 3.54 to 3.78. Thus, based on our findings strain dependent ZnZrO<sub>3</sub> could open the routes to further investigation for optoelectronics, thermoelectric and photo-catalytic devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115846"},"PeriodicalIF":2.1,"publicationDate":"2025-01-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128838","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Enhanced energy-storage performance in AgNbO3-based lead-free antiferroelectrics via relaxor ferroelectric subsitution 通过弛豫铁电取代增强agnbo3基无铅反铁电体的储能性能

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-16 DOI: 10.1016/j.ssc.2025.115843

N. Zhang , P.P. Jia , M.M. Zhu , L.Y. Kong , J. Li , Q.Y. Guo , Y.H. Zhang , Z.Y. Liu , T. Li , Y.Y. Guo , S. Zhou , G.L. Song

{"title":"Enhanced energy-storage performance in AgNbO3-based lead-free antiferroelectrics via relaxor ferroelectric subsitution","authors":"N. Zhang , P.P. Jia , M.M. Zhu , L.Y. Kong , J. Li , Q.Y. Guo , Y.H. Zhang , Z.Y. Liu , T. Li , Y.Y. Guo , S. Zhou , G.L. Song","doi":"10.1016/j.ssc.2025.115843","DOIUrl":"10.1016/j.ssc.2025.115843","url":null,"abstract":"<div><div>Lead-free antiferroelectric AgNbO<sub>3</sub> (AN) ceramics have attracted significant attention due to their potential in energy storage applications. However, the presence of the ferrielectric phase and field-induced phase transitions result in substantial remnant polarization (P<sub>r</sub>) and hysteresis loss, which substantially diminishes their energy storage properties. In this study, relaxor ferroelectric (RFE) materials, specifically Bi(Mg<sub>2/3</sub>Nb<sub>1/3</sub>)O<sub>3</sub> (BMN) and (Bi<sub>0.5</sub>Na<sub>0.5</sub>)TiO<sub>3</sub> (BNT), were incorporated into AN ceramics to enhance their antiferroelectric properties and introduce relaxation behavior. The reduced tolerance factor and enhanced disordered local structure effectively stabilized the antiferroelectricity, thereby mitigating hysteresis loss and P<sub>r</sub>. The AN-0.5 mol.% RFE ceramics demonstrated significantly enhanced recoverable energy density (W<sub>rec</sub> ≈ 3.95<em>−</em>4.16 J/cm<sup>3</sup>) and efficiency (η ≈ 51.82<em>−</em>52.85 %) in comparison to pristine AN, even under relatively low electric fields (E ≤ 204 kV/cm). These findings highlight that RFE-modified AN-based ceramics are highly efficient lead-free antiferroelectrics for low-electric-field high-energy storage applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115843"},"PeriodicalIF":2.1,"publicationDate":"2025-01-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143128841","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Dependence of structural, electrical, electronic and optical properties of lithium niobate on the types of pseudopotentials and exchange–correlation functionals: A DFT investigation 铌酸锂的结构、电学、电子学和光学性质对赝势和交换相关泛函类型的依赖：DFT研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2025-01-15 DOI: 10.1016/j.ssc.2025.115838

Abdellah Hbab, Lahcen Ait Lamine, Said Amounas, Hassan Chaib

{"title":"Dependence of structural, electrical, electronic and optical properties of lithium niobate on the types of pseudopotentials and exchange–correlation functionals: A DFT investigation","authors":"Abdellah Hbab, Lahcen Ait Lamine, Said Amounas, Hassan Chaib","doi":"10.1016/j.ssc.2025.115838","DOIUrl":"10.1016/j.ssc.2025.115838","url":null,"abstract":"<div><div>Within the framework of density functional theory, we used different types of exchange–correlation functionals with the three existing types of pseudopotentials to study the structural, electrical, electronic and optical properties of lithium niobate in its ferroelectric phase. Among the types of exchange–correlation functionals implemented in Quantum Espresso, we considered twenty-eight types in the present study. The calculations show that, for all the magnitudes studied here, the calculated values depend on the type of the exchange–correlation functionals considered in the calculation. However, for a given type of functionals, the values obtained by using pseudopotentials of type USPP and those obtained by using pseudopotentials of type PAW are almost identical. In general, the results obtained by using pseudopotentials of types USPP and PAW are more satisfactory than those obtained using pseudopotentials of type NCPP, particularly for spontaneous polarization, energy band gap and refractive indices. However, it was found that the best values for these magnitudes, i.e. those with the smallest deviation from the corresponding measured values, were obtained by using exchange–correlation functionals of types HCTH and OLYP and pseudopotentials of types USPP and PAW. Finally, the study of the spectra of optical magnitudes shows that lithium niobate in its ferroelectric phase presents interesting absorption characteristics in the ultraviolet region of the spectrum, which make it suitable for use in the manufacture of ultraviolet detectors useful for several technological applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"397 ","pages":"Article 115838"},"PeriodicalIF":2.1,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143129156","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0