Solid State Communications最新文献

Pd6C32: A pentagonal icositetrahedron molecule Pd6C32：五边形正四面体分子

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-25 DOI: 10.1016/j.ssc.2024.115730

引用次数: 0

Strong stretching bond force constants and Young's moduli in boron nitride nanotubes 氮化硼纳米管中的强拉伸键力常数和杨氏模量

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-23 DOI: 10.1016/j.ssc.2024.115734

{"title":"Strong stretching bond force constants and Young's moduli in boron nitride nanotubes","authors":"","doi":"10.1016/j.ssc.2024.115734","DOIUrl":"10.1016/j.ssc.2024.115734","url":null,"abstract":"<div><div>High values of stretching bond force constants (kr) and Young's moduli (<math><mrow><mi>Y</mi></mrow></math>) for boron nitride nanotubes (BNNTs) and carbon nanotubes (CNTs) were determined and compared using density functional theory, focusing on armchair chirality (n,n) within a diameter range of 4.4–13.9 Å. The influence of structural configuration on kr and <math><mrow><mi>Y</mi></mrow></math> calculations is discussed, implementing the generalized gradient approximation to clarify the effects and differences in chemical bonding and structural rigidity within BNNTs of different diameters. The results show an increasing trend in the kr and <math><mrow><mi>Y</mi></mrow></math> values as the BNNT diameter increases, with kr magnitudes resembling those reported for CNTs. The theoretical calculations suggest that BNNTs could be an excellent alternative for a broad spectrum of CNT applications, particularly in fields such as energy, electronics, medicine, environmental science, and composite materials, where mechanical properties are crucial.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-10-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528118","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

Electronic structure, phonons, and born effective charges in CuLaO2: A first-principles study CuLaO2 中的电子结构、声子和天生有效电荷：第一原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-22 DOI: 10.1016/j.ssc.2024.115733

引用次数: 0

Modification of Majorana leakage effect due to the presence of quantum interference 量子干扰存在时对马约拉纳泄漏效应的修正

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-21 DOI: 10.1016/j.ssc.2024.115724

{"title":"Modification of Majorana leakage effect due to the presence of quantum interference","authors":"","doi":"10.1016/j.ssc.2024.115724","DOIUrl":"10.1016/j.ssc.2024.115724","url":null,"abstract":"<div><div>This study delves into the Majorana leakage effect modified by the quantum interference, by coupling one Majorana zero mode (MZM) simultaneously to two dots in a double-quantum-dot Aharonov-Bohm interferometer device. Our findings reveal that the Majorana leakage effect significantly diverges from the single-dot case, predominantly influenced by the symmetry properties of the arms of the interferometer. Remarkably, with identical arms, the Majorana leakage effect halves the low-bias conductance magnitude for magnetic flux phase factor <math><mrow><mi>ϕ</mi><mo>≠</mo><mn>2</mn><mi>n</mi><mi>π</mi></mrow></math> (<math><mrow><mi>n</mi><mo>∈</mo><mi>Integer</mi></mrow></math>). In contrast, when inter-arm symmetry is disrupted, this halving phenomenon is restricted to instances where <math><mrow><mi>ϕ</mi><mo>=</mo><mn>2</mn><mi>n</mi><mi>π</mi></mrow></math>, accompanied by a <math><mrow><mn>4</mn><mi>π</mi></mrow></math>-periodic variation in low-bias conductances. Consequently, the Majorana leakage effect is intricately tied to the quantum interference patterns, offering insights into the quantum coherence and transport in hybrid superconducting systems.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-10-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142528117","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-tuned structural, optoelectronic and dielectric properties of cubic MAPbI3 perovskite driven by SOC using first-principles theory 利用第一原理理论研究 SOC 驱动的立方 MAPbI3 包晶的应变调整结构、光电和介电特性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-18 DOI: 10.1016/j.ssc.2024.115728

{"title":"Strain-tuned structural, optoelectronic and dielectric properties of cubic MAPbI3 perovskite driven by SOC using first-principles theory","authors":"","doi":"10.1016/j.ssc.2024.115728","DOIUrl":"10.1016/j.ssc.2024.115728","url":null,"abstract":"<div><div>In this report, we used first-principles density functional theory calculations to investigate the effect of compressive and tensile strains ranging from −6% to +6 % on the consideration of structural, optical, and electronic properties of CH3NH3PbI3 (Methylammonium lead triiodide, hereafter MAPbI3) perovskite. At the R-point of electronic band structures, the unstrained planar CH3NH3PbI3 molecule exhibited a direct electronic bandgap of 1.6744 eV and 0.5187 eV without and with spin-orbit coupling (SOC) effect, respectively. Due to the SOC effect, the bandgap of CH3NH3PbI3 perovskite increased as the tensile strains rose. On the contrary, the bandgap decreases with increasing compressive strains. The density of states (DOS) and projected density of states (PDOS)/total density of states (TDOS) described that the valence bands and the conduction bands of MAPbI3 perovskite are controlled by I-p orbitals and Pb-p orbitals, respectively. The CH3NH3PbI3 perovskite also has strong absorption capabilities in the photon energy region of 2 eV–2.75 eV, as evidenced by the optical studies. The main peak of the dielectric function shifts toward the lower photon energies with increasing compressive strains (redshift effect). However, the dielectric function peaks were blue-shifted by incorporating the tensile strains. The study exposed that SOC significantly modifies the electronic band structure, leading to modifications in phenomena of the perovskite structure. Furthermore, SOC-induced changes in the dielectric response highlight its role in shaping the material's characteristics. This comprehensive investigation provided fundamental insights into the potential manipulation of MAPbI3 perovskite for enhanced device performance in photovoltaic and optoelectronic applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142536192","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

GGA+U study the effects of strains on magnetism, elastic properties and electronic structures of Heusler alloy Pd2FeCu GGA+U 研究应变对 Heusler 合金 Pd2FeCu 的磁性、弹性特性和电子结构的影响

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-16 DOI: 10.1016/j.ssc.2024.115727

引用次数: 0

Electrical properties of completely compensated single-crystal Ge-on-GaAs films with two-dimension Coulomb disorder 具有二维库仑无序的完全补偿型砷化镓单晶薄膜的电学特性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-16 DOI: 10.1016/j.ssc.2024.115726

引用次数: 0

Effect of rare earth ions on the optical and electronic properties of defect chalcopyrite: Experimental and theoretical investigation 稀土离子对有缺陷黄铜矿的光学和电子特性的影响：实验和理论研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-16 DOI: 10.1016/j.ssc.2024.115725

{"title":"Effect of rare earth ions on the optical and electronic properties of defect chalcopyrite: Experimental and theoretical investigation","authors":"","doi":"10.1016/j.ssc.2024.115725","DOIUrl":"10.1016/j.ssc.2024.115725","url":null,"abstract":"<div><div>The present research is a systematic experimental and computational study focused on structural, electronic, and optical properties of ZnGa2S4 doped with neodymium rare earth ions for the first time. High-intensity, narrow-band luminescence peaks are observed in the visible and infrared regions by doping the matrix with Nd ions. These peaks in the background of the broadband spectrum are due to intercenter 4f-4f transitions of Nd3+ ions. The fact that the Raman peaks of the alloy crystal are more intense than that of the pure crystal confirms that the neodymium does not move freely in the lattice and occupies the place of defects. This confirms the results from our X-ray structural analysis. The crystal lattice parameters of the studied materials were determined as follows: a = 5.496 Å, c = 10.99 Å, c/a = 2. To explain the electronic, optical and magnetic properties, using ATK-DFT method, electronic energy band structure, density of states and optical spectrum for pure and doped with ZnGa2S4:Nd compound are computed and discussed. DFT result shows that impurity Nd leads to a decreased bandgap of ZnGa2S4 due to the hybridization of Nd-4d with S-3p orbital in the forbidden gap. The peaks in the optical spectrum are shifted toward the lower energy range for doped supercell.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":null,"pages":null},"PeriodicalIF":2.1,"publicationDate":"2024-10-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142444970","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

Intrinsic Josephson junction characteristics of Nd2-xCexCuO4 /SrTiO3 epitaxial films Nd2-xCexCuO4 /SrTiO3 外延薄膜的本征约瑟夫森结特性

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-11 DOI: 10.1016/j.ssc.2024.115723

引用次数: 0

Cs/O, Cs/NF3, and Cs/Li/NF3 coadsorption on GaAs0.5P0.5 (001) β2(2×4) reconstruction surface: A first principle study GaAs0.5P0.5（001）β2（2×4）重构表面上的 Cs/O、Cs/NF3 和 Cs/Li/NF3 共吸：第一原理研究

IF 2.1 4区物理与天体物理

Solid State Communications Pub Date : 2024-10-10 DOI: 10.1016/j.ssc.2024.115711

引用次数: 0