{"title":"Investigation of the physical properties through strain effect of monolayer silicon carbide material: DFT analysis","authors":"Md. Mahfuzul Haque , Md. Rasidul Islam , Sajid Muhaimin Choudhury","doi":"10.1016/j.physb.2024.416670","DOIUrl":"10.1016/j.physb.2024.416670","url":null,"abstract":"<div><div>Researchers have shown considerable interest in two-dimensional silicon carbide recently because of its relatively high exciton binding energy and wide bandgap. This article focuses on analyzing and studying first-principles density functional theory to assess the influence of strain on the phonon, mechanical, optical, and electronic characteristics of SiC. Additionally, we investigate the band structure for spin-orbit coupling. The SiC exhibits an indirect bandgap, but applying tensile strain it shows a direct bandgap. Although the bandgap decreases under tensile stresses and the SOC effect, it increases when exposed to compressive pressures. Furthermore, the optical characteristics of single-layer SiC, such as the refractive index, electron energy loss spectra, dielectric spectra, and absorption coefficient, showcase its remarkable capacity to effectively absorb light in both the visible and infrared (IR) regions. SiC exhibits dynamic and mechanical stability under compressive strain up to −3% and under tensile strain up to +6.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"697 ","pages":"Article 416670"},"PeriodicalIF":2.8,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142661825","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
{"title":"RT and temperature-dependent dielectric behaviour of NiAl2O4-Effect of calcination temperature","authors":"Katrapally Vijaya Kumar , Rajesh Siripuram , Sara Durga Bhavani , Madireddy Buchi Suresh","doi":"10.1016/j.physb.2024.416677","DOIUrl":"10.1016/j.physb.2024.416677","url":null,"abstract":"<div><div>Sol gel auto-combustion was used to create nickel aluminate nanoparticles having the chemical composition NiAl<sub>2</sub>O<sub>4</sub>, which were then calcined at 700, 900, 1100, and 1300 °C for the present study. In order to evaluate the phase purity and validate the spinel structure and Fd3m space group of the prepared sample, the X-ray diffractometry result was examined at room temperature using the Rietveld refinement method. The LCR meter has been used to study dielectric properties such as the dielectric constant, tangent loss, and A.C. conductivity. The dielectric parameter, impedance, and A.C. conductivity changes were investigated as a function of temperature and frequency wherein temperature in the range 200–800 °C, and frequency in the range 1 Hz–10 MHz. The value of the dielectric constant was observed in the range 1.5⨯10<sup>3</sup>–7.25⨯10<sup>8</sup> at room temperature and 2.8⨯10<sup>7</sup>–1.6⨯10<sup>9</sup> at temperature span of 200 °C–800 °C. It has been found that the dielectric loss of produced aluminates decreased with the calcination temperature, hence, the sample calcined at 1300 °C would be a good choice for low loss applications. The semicircle character of the Cole-cole plots was exhibited by all the samples at room temperature and in the temperature range 200–800 °C. It has been found that the dielectric properties decrease with increasing frequency and temperature between 200 and 800 °C and Maxwell-Wagner interfacial polarization strongly supported these results.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416677"},"PeriodicalIF":2.8,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142578442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Olga A. Alekseeva, Aleksandr A. Naberezhnov, Aleksandr V. Fokin
{"title":"Effect of restricted geometry on phase transitions in nanostructured sodium nitrate","authors":"Olga A. Alekseeva, Aleksandr A. Naberezhnov, Aleksandr V. Fokin","doi":"10.1016/j.physb.2024.416676","DOIUrl":"10.1016/j.physb.2024.416676","url":null,"abstract":"<div><div>The study of structure of nanocomposite material based on porous glass with 7 nm average pore diameter filled by sodium nitrate from the melt under pressure has been carried out by synchrotron radiation diffraction upon heating and cooling. The temperature evolution of the elastic peak lineshapes corresponding to the sodium nitrate structure has been analyzed, and it is shown, that in the “virgin” sample there are two types of nanoparticles with dendrite spatial organization and with fundamentally different characteristic sizes. The temperature dependences of the critical index β(T) for the structural transition in sodium nitrate have been obtained, and the crossover in this dependence for nanoparticles with a characteristic size of about 20 nm has been found at T∗ ∼ 445 K both upon heating and cooling. The temperatures of the structure and “melting – crystallization” phase transitions observed in this nanocomposite have been determined.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416676"},"PeriodicalIF":2.8,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142571710","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Hank Steve Andia Prado , Nicolae Cretu , Adam Lörinczi , Petre Badica , Iurii Bogomol
{"title":"Magnetic ordering exploration by study of the magnetostriction","authors":"Hank Steve Andia Prado , Nicolae Cretu , Adam Lörinczi , Petre Badica , Iurii Bogomol","doi":"10.1016/j.physb.2024.416659","DOIUrl":"10.1016/j.physb.2024.416659","url":null,"abstract":"<div><div>By experiment we evaluated the longitudinal magnetostriction on cylindrical samples of MnZn ferrite. Starting from the idea that the magnetostriction phenomenon is closely related to the magnetization phenomenon of the ferromagnetic sample, by plotting the magnetostriction curve it is possible to extract the magnetization curve of the ferromagnetic material and to evaluate the saturation magnetization of the material and the demagnetizing factor of the sample. At the same time, the paper suggests a way to study the dynamics of the movement of the magnetic domain walls in the sample, by examining the resonance curve at each point on the magnetization curve.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416659"},"PeriodicalIF":2.8,"publicationDate":"2024-10-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142586325","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
Daniel Diaz-Anichtchenko , Jordi Ibáñez , Pablo Botella , Robert Oliva , Alexei Kuzmin , Li Wang , Yuwei Li , Alfonso Muñoz , Frederico Alabarse , Daniel Errandonea
{"title":"Identification of the high-pressure phases of α-SnWO4 combining x-ray diffraction and crystal structure prediction","authors":"Daniel Diaz-Anichtchenko , Jordi Ibáñez , Pablo Botella , Robert Oliva , Alexei Kuzmin , Li Wang , Yuwei Li , Alfonso Muñoz , Frederico Alabarse , Daniel Errandonea","doi":"10.1016/j.physb.2024.416666","DOIUrl":"10.1016/j.physb.2024.416666","url":null,"abstract":"<div><div>We have characterized the high-pressure behavior of <span><math><mrow><mi>α</mi></mrow></math></span>-SnWO<sub>4</sub>. The compound has been studied up to 30 GPa using a diamond-anvil cell and synchrotron powder X-ray diffraction. We report evidence of two structural phase transitions in the pressure range covered in our study, and we propose a crystal structure for the two high-pressure phases. The first one, observed around 12.9 GPa, has been obtained combining indexation using DICVOL and density-functional theory calculations. The second high-pressure phase, observed around 17.5 GPa, has been determined by using the CALYPSO code, the prediction of which was supported by a Le Bail fit to the experimental X-ray diffraction patterns. The proposed structural sequence involves two successive collapses of the unit-cell volume and an increase in the coordination number of Sn and W atoms. The room-temperature equations of state, the principal axes of compression and their compressibility, the elastic constants, and the elastic moduli are reported for <span><math><mrow><mi>α</mi></mrow></math></span>-SnWO<sub>4</sub> and for the two high-pressure phases.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416666"},"PeriodicalIF":2.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561127","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"物理与天体物理","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Thabang K. Matabana , Conrad B. Tabi , Morgan Madhuku , Dineo P. Sebuso , Cosmas M. Muiva
{"title":"The impact of proton ion irradiation on Se70Te20In10 thin films: Linear and non-linear optical properties for photonic applications","authors":"Thabang K. Matabana , Conrad B. Tabi , Morgan Madhuku , Dineo P. Sebuso , Cosmas M. Muiva","doi":"10.1016/j.physb.2024.416663","DOIUrl":"10.1016/j.physb.2024.416663","url":null,"abstract":"<div><div>The examination of the linear and non-linear optical features was conducted on amorphous ternary Se<sub>70</sub>Te<sub>20</sub> In<sub>10</sub> thin films, which were exposed to proton irradiation energy of 3 MeV at varying fluences of <span><math><mrow><mn>5</mn><mo>×</mo><msup><mn>10</mn><mn>13</mn></msup></mrow></math></span>, <span><math><mrow><mn>5</mn><mo>×</mo><msup><mn>10</mn><mn>14</mn></msup></mrow></math></span>, <span><math><mrow><mn>5</mn><mo>×</mo><msup><mn>10</mn><mn>15</mn></msup></mrow></math></span> and <span><math><mrow><mn>5</mn><mo>×</mo><msup><mn>10</mn><mn>16</mn></msup></mrow></math></span> ions/cm<sup>2</sup>. The bulk sample was produced using the melt quenching method, and subsequently, thin films were obtained through electron beam evaporation. Calculations of linear and non-linear optical parameters were carried out based on transmittance and reflectance data acquired from UV–Vis–NIR spectroscopy spanning 300–2500 nm. Field emission scanning electron microscopy (FESEM) and X-ray diffraction (XRD) confirmed an amorphous phase in the films. The optical parameters showed strong dependency on the proton radiation fluence. In addition, the existence of minima or maxima for a number of parameters at a fluence of <span><math><mrow><mn>5</mn><mo>×</mo><msup><mn>10</mn><mn>14</mn></msup></mrow></math></span> ions/cm<sup>2</sup> showed that this was the optimum fluence. The linear and non-linear properties showed that the sample have potential applications in photonic devices.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416663"},"PeriodicalIF":2.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142551987","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
{"title":"Enhanced flux pinning properties of Ga2O3: YBCO nanocomposite superconductor","authors":"Sandeep Kumar, Gaurav Kumar, Neeraj Khare","doi":"10.1016/j.physb.2024.416669","DOIUrl":"10.1016/j.physb.2024.416669","url":null,"abstract":"<div><div>The effect of adding various concentrations (0.1–0.5 wt%) of Ga<sub>2</sub>O<sub>3</sub> nanorods (NRs) on structural, electrical, magnetic, and flux pinning properties of the YBa<sub>2</sub>Cu O<sub>7-δ</sub> (YBCO) superconductor is studied. The critical current density (<em>J</em><sub><em>c</em></sub>) and flux pinning force (<em>F</em><sub><em>p</em></sub>) values are found to enhance significantly, and the nanocomposite sample with x = 0.2 wt% shows the maximum enhancement among the samples under study. At 4 K, the maximum value of <em>J</em><sub><em>c</em></sub> (<em>J</em><sub><em>cmax</em></sub>) and <em>F</em><sub><em>p</em></sub> (<em>F</em><sub><em>pmax</em></sub>) for the 0.2 wt% sample are ∼ 2.87 and 3 times higher and at 65 K, these increments are ∼ 3.54 and 3.4 times, as compared to pure YBCO respectively. Moreover, the <em>J</em><sub><em>c</em></sub> value for the composite samples has a lower decay with increasing temperature than the pure YBCO samples. The enhanced superconducting properties of the xGa<sub>2</sub>O<sub>3</sub>: YBCO can be attributed to the lattice defects induced by Ga<sub>2</sub>O<sub>3</sub> NRs, which act as effective pinning centers.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416669"},"PeriodicalIF":2.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142561130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
{"title":"Magnetic properties of [(CoP)soft/(NiP)am/(CoP)hard/(NiP)am]n superlattices","authors":"Gennadiy Patrin , Vitaly Orlov , Yaroslav Shiyan","doi":"10.1016/j.physb.2024.416664","DOIUrl":"10.1016/j.physb.2024.416664","url":null,"abstract":"<div><div>We report on the results of experimental and theoretical studies of magnetic superlattices [(CoP)<sub>soft</sub>/(NiP)<sub>am</sub>/(CoP)<sub>hard</sub>/(NiP)<sub>am</sub>]<sub>n</sub> (n = 1, 5, 10, 15, 20, 40, t<sub>CoP</sub> = 5 nm, t<sub>NiP</sub> = 2 nm) produced by electroless deposition method. Cross-section electron microscopy image shows the layers do not mix and the interfaces between the layers are not blurred. We found the behavior of the magnetic hysteresis loops is similar to the exchange spring. Three peaks of microwave absorption are observed in the electron magnetic resonance spectra. To explain this, a model of a three-sublattice magnet with long-range interlayer interaction due to magnetic proximity effect is proposed. A perpendicular magnetic anisotropy is formed at the interface between the magnetic and non-magnetic layers. The interlayer interaction between the nearest magnetically soft and hard (J<sub>1</sub>) layers is found to be negative, the interaction between magnetically soft layers (J<sub>2</sub>) is positive, while J<sub>1</sub> is about an order of magnitude greater than J<sub>2</sub>.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416664"},"PeriodicalIF":2.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142538879","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
A. Maouhoubi , L. Ouzaroual , S. Mouchou , Y. Toual , A. Azouaoui , A. Hourmatallah , K. Bouslykhane , N. Benzakour
{"title":"Ground state phase diagrams of mixed spin (S,σ,σ,S) infinite alternating double-layers system of a cubic lattice for S=5/2 and σ=2","authors":"A. Maouhoubi , L. Ouzaroual , S. Mouchou , Y. Toual , A. Azouaoui , A. Hourmatallah , K. Bouslykhane , N. Benzakour","doi":"10.1016/j.physb.2024.416644","DOIUrl":"10.1016/j.physb.2024.416644","url":null,"abstract":"<div><div>The ground state phase diagrams of a cubic lattice of infinite mixed spin <span><math><mrow><mo>(</mo><mrow><mi>S</mi><mo>,</mo><mi>σ</mi><mo>,</mo><mi>σ</mi><mo>,</mo><mi>S</mi></mrow><mo>)</mo></mrow></math></span> double-layers have been studied at a temperature of <span><math><mrow><mi>T</mi><mo>=</mo><mn>0</mn><mspace></mspace><mi>K</mi></mrow></math></span> with the Blume-Capel model spins <span><math><mrow><mi>S</mi><mo>=</mo><mn>5</mn><mo>/</mo><mn>2</mn></mrow></math></span> and <span><math><mrow><mi>σ</mi><mo>=</mo><mn>2</mn></mrow></math></span>. The parameters used are the couplings describing the interactions between the first nearest neighbor spins, <span><math><mrow><msub><mi>J</mi><mn>1</mn></msub></mrow></math></span> for <span><math><mrow><mi>S</mi><mo>‑</mo><mi>S</mi></mrow></math></span>, <span><math><mrow><msub><mi>J</mi><mn>2</mn></msub></mrow></math></span> for <span><math><mrow><mi>σ</mi><mo>‑</mo><mi>σ</mi></mrow></math></span> and <span><math><mrow><msub><mi>J</mi><mn>3</mn></msub></mrow></math></span> for <span><math><mrow><mi>S</mi><mo>‑</mo><mi>σ</mi></mrow></math></span>; the crystal field <span><math><mrow><mo>Δ</mo></mrow></math></span> and the external magnetic field <span><math><mrow><mi>h</mi></mrow></math></span>. We have analyzed the phase diagrams obtained by exact calculations of our model. The obtained phases were listed in the planes between the parameters of our system and showed an abundance of ferromagnetic (FM), antiferromagnetic (AFM), nonmagnetic (NM), and ferrimagnetic (FiM) phases. The effect of the external magnetic field on the system configurations has been studied.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416644"},"PeriodicalIF":2.8,"publicationDate":"2024-10-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142551989","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}
{"title":"Effect of pressure on the structure, elasticity and optical properties of AgGaSe2 crystal","authors":"Zhen Fan , Guangyong Jin , Hongxu Liu , Ye Li","doi":"10.1016/j.physb.2024.416668","DOIUrl":"10.1016/j.physb.2024.416668","url":null,"abstract":"<div><div>The AgGaSe<sub>2</sub> crystal has garnered widespread attention due to its excellent nonlinear properties and wide infrared transmittance. However, its relatively low bandgap value leads to a lower laser damage threshold, which affects its further applications. This paper investigates the changes in the structure, elasticity, and optical properties of the AGSe crystal under hydrostatic pressure using first-principles calculations based on density functional theory. During the pressure variation from −7 GPa to 13 GPa, the volume and the lattice constant c gradually decrease, while the density increases. The lattice constant a first decreases and then increases. As pressure gradually increases, the bandgap slowly opens, reaching a peak value of 2.373 eV at 12 GPa, which increases by 0.537 eV compared to 0 GPa. Elastic constants were further calculated, and the Born stability criterion confirmed the stable structure of the crystal at 12 GPa. Additionally, Young's modulus and Poisson's ratio were calculated at different pressures. The optical property calculations show that under a pressure of 12 GPa, the peak absorption coefficient of the crystal decreases and shifts towards lower energy regions. Pressure also leads to an increase in the crystal's transmittance between 20 eV and 40 eV.</div></div>","PeriodicalId":20116,"journal":{"name":"Physica B-condensed Matter","volume":"696 ","pages":"Article 416668"},"PeriodicalIF":2.8,"publicationDate":"2024-10-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142552662","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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}