Solid State Communications最新文献

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Valley and spin filtering using multiple Magnetic barriers on a TMDC nanoribbon 在TMDC纳米带上使用多个磁势垒的谷和自旋滤波
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-22 DOI: 10.1016/j.ssc.2025.115919
Seok Jin Yang , Daehan Park , Suejeong You , Heesang Kim , Nammee Kim
{"title":"Valley and spin filtering using multiple Magnetic barriers on a TMDC nanoribbon","authors":"Seok Jin Yang ,&nbsp;Daehan Park ,&nbsp;Suejeong You ,&nbsp;Heesang Kim ,&nbsp;Nammee Kim","doi":"10.1016/j.ssc.2025.115919","DOIUrl":"10.1016/j.ssc.2025.115919","url":null,"abstract":"<div><div>A quantum system is investigated as a valley and spin filter using the three-band tight-binding model (TBM) and Landauer–Büttiker formalism. In a transition-metal dichalcogenide (TMDC) zigzag nanoribbon (ZNR) with multiple magnetic barriers, the valley Zeeman effect causes broken valley degeneracy of the <span><math><mi>K</mi></math></span> and <span><math><msup><mrow><mi>K</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> valleys in each magnetic barrier (MB) region. The energy band shifts upward for the <span><math><msup><mrow><mi>K</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> valley and downward for the <span><math><mi>K</mi></math></span> valley, or vice versa, depending on the direction of the magnetic field. The influence of an MB on carriers moving from the source to the drain varies depending on the valley involved. Fano resonance in the <span><math><mi>K</mi></math></span> valley and resonance tunneling in the <span><math><msup><mrow><mi>K</mi></mrow><mrow><mo>′</mo></mrow></msup></math></span> valley make the main contributions to valley polarization. With intrinsic spin–orbit coupling (SOC) and the ordinary Zeeman effect, the spin degeneracy of the energy bands in both valleys is broken, leading to spin polarization. Both polarizations can be enhanced by increasing either the number of MBs or the strength of the external magnetic field. With the optimized parameters of this system, it is possible to obtain currents with selective spin and valley by manipulating the incident carrier energy. An experimental implementation of this system could enable control over the carriers’ spin and valley degrees of freedom in upcoming devices.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115919"},"PeriodicalIF":2.1,"publicationDate":"2025-03-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697347","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
Density functional theory studies of Ir2NiSn and Ru2NiSn Heusler alloys Ir2NiSn和Ru2NiSn Heusler合金密度泛函理论研究
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-21 DOI: 10.1016/j.ssc.2025.115932
A. Benidris , S. Amari , K.O. Obodo
{"title":"Density functional theory studies of Ir2NiSn and Ru2NiSn Heusler alloys","authors":"A. Benidris ,&nbsp;S. Amari ,&nbsp;K.O. Obodo","doi":"10.1016/j.ssc.2025.115932","DOIUrl":"10.1016/j.ssc.2025.115932","url":null,"abstract":"<div><div>Ir<sub>2</sub>NiSn and Ru<sub>2</sub>NiSn alloys were evaluated using density functional theory approach and the FM-L2<sub>1</sub>-type structure was obtained as the stable exothermic ground state configuration for the Ir<sub>2</sub>NiSn and Ru<sub>2</sub>NiSn alloys. The stability of the compounds alloys under investigation is substantiated by formation energy calculations, which consistently indicate negative formation energies. The formations energies of Ir<sub>2</sub>NiSn and Ru<sub>2</sub>NiSn Heusler alloys are −3.66 eV and −5.95 eV respectively. The elastic properties demonstrate that the alloys are stable elastically, ductile and anisotropic. The calculated electronic density of state shows that the alloys have metallic character in both the spin-down and spin-up configurations. The spin configuration for the alloys is attributed to the <em>3d</em> orbitals of Ni and Ir/Ru atoms. The significant <em>d-d</em> orbital hybridization obtained between the transition metal atoms of the Ni and Ir/Ru atoms resulted in the reduction of states at the spin-up level around the valence and conduction bands. Within the GGA-PBE (mBJ-GGA-PBE) approach, the total spin magnetic moments per unit cell of Ir<sub>2</sub>NiSn and Ru<sub>2</sub>NiSn alloys are 1.13 (1.43) and 1.84 (2.22) μ<sub>B</sub>. The mechanical properties, including the bulk modulus, shear modulus, and Young's modulus, were calculated for both alloys, and stability was observed across both alloys. The evaluated Ir<sub>2</sub>NiSn and Ru<sub>2</sub>NiSn alloys have potential application as spintronic materials.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115932"},"PeriodicalIF":2.1,"publicationDate":"2025-03-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705512","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"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}
引用次数: 0
Unveiling of the theoretical structure and improved magneto-optical properties of Ni0.6Cd0.4FeAl0.5Cr0.5O4 at two annealing temperature for various devices 揭示了Ni0.6Cd0.4FeAl0.5Cr0.5O4在两种退火温度下的理论结构和改进的磁光性能
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-19 DOI: 10.1016/j.ssc.2025.115931
Jabeur Khelifi , Fakher Hcini , Latifa Ben Ammar , M. Nasri , Kamel Khirouni , E.K. Hlil
{"title":"Unveiling of the theoretical structure and improved magneto-optical properties of Ni0.6Cd0.4FeAl0.5Cr0.5O4 at two annealing temperature for various devices","authors":"Jabeur Khelifi ,&nbsp;Fakher Hcini ,&nbsp;Latifa Ben Ammar ,&nbsp;M. Nasri ,&nbsp;Kamel Khirouni ,&nbsp;E.K. Hlil","doi":"10.1016/j.ssc.2025.115931","DOIUrl":"10.1016/j.ssc.2025.115931","url":null,"abstract":"<div><div>In this research, we have focused to examine en detail how sintering temperature affected the structural and magneto-optical behavior of spinel ferrites Ni<sub>0.6</sub>Cd<sub>0.4</sub>FeAl<sub>0.5</sub>Cr<sub>0.5</sub>O<sub>4</sub> elaborated by sol-gel process and sintered at two distinct temperatures (950 °C and 850 °C). X-ray diffraction were used to do the structural study of our compounds, allowing for the calculation of several parameters such as the lattice parameter and crystallite size. To evaluate the precision of the cation distribution, these findings were compared with theoretical values. Besides, an obvious connection involving the calcination temperature, and the unit cell parameters was discovered. Various magnetic parameters such as the saturation magnetization (<em>M</em><sub>S</sub>), coercivity (<em>H</em><sub><em>C</em></sub>), the anisotropy constant (<em>K)</em> and squareness ratio (<em>SQ)</em> was determined from hysteresis cycle. Indeed, the <em>dM</em>/<em>dH</em> versus applied field (switching field distribution curves) was plotted and the <em>dM</em>/<em>dH</em> data present a sharp increase in the small field. The fascinating optoelectronic uses of our ferrites materials were emphasized by further examination of the refractive index, penetration depth, extinction coefficients, optical conductivity, and optical dielectric constants. The obtained bandgap values make our samples promising candidates for visible light absorption. This suggests that Al and Cr substituting provide a chance to increase the Nd-Cd system's spectrum of solar absorption.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115931"},"PeriodicalIF":2.1,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685487","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
A comprehensive theoretical analysis of Cs2KGaX6 (X = Cl, Br, I): For green energy solutions 绿色能源溶液Cs2KGaX6 (X = Cl, Br, I)的综合理论分析
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-19 DOI: 10.1016/j.ssc.2025.115929
Nirdesh Kumar Singh , Anuj Kumar , Sarvendra Kumar , Vivek Kumar Nautiyal , Rajesh Kumar , Aman Kumar , Nazia Iram
{"title":"A comprehensive theoretical analysis of Cs2KGaX6 (X = Cl, Br, I): For green energy solutions","authors":"Nirdesh Kumar Singh ,&nbsp;Anuj Kumar ,&nbsp;Sarvendra Kumar ,&nbsp;Vivek Kumar Nautiyal ,&nbsp;Rajesh Kumar ,&nbsp;Aman Kumar ,&nbsp;Nazia Iram","doi":"10.1016/j.ssc.2025.115929","DOIUrl":"10.1016/j.ssc.2025.115929","url":null,"abstract":"<div><div>Researchers have identified double perovskites as promising materials for thermoelectric and optoelectronic technologies, owing to their versatility in energy-related applications. This research is mostly about the compounds Cs<sub>2</sub>KGaX<sub>6</sub> [X = Cl, Br, I]. It uses advanced computer programs called Wien2K and BoltzTraP to investigate their structure, electronic, optical, and thermoelectric properties. Structural analysis confirms the stability of these compounds through energy versus volume curve evaluations. The calculated band gaps for Cs<sub>2</sub>KGaCl<sub>6</sub>, Cs<sub>2</sub>KGaBr<sub>6</sub>, and Cs<sub>2</sub>KGaI<sub>6</sub> are 4.938 eV, 3.449 eV, and 2.924 eV, respectively. These values indicate that the materials can absorb light in both the visible and ultraviolet regions. The study of optical properties shows that Cs<sub>2</sub>KGaX<sub>6</sub> [X = Cl, Br, I] has strong light absorption, high electrical conductivity, interesting dielectric constants, optical reflectivity, and interesting refractive indices. These properties make it a great choice for photovoltaic uses. We meticulously evaluated the transport properties, including the Seebeck coefficient, as well as the thermal and electrical conductivities. The results highlight the strong potential of these materials for thermoelectric generators. The Cs<sub>2</sub>KGaX<sub>6</sub> [X = Cl, Br, I] compounds demonstrate exceptional properties, solidifying their viability as sustainable energy materials, particularly for photovoltaic and thermoelectric applications.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115929"},"PeriodicalIF":2.1,"publicationDate":"2025-03-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143705511","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
Tunable analog and nearly digital responses in hole-doped LiNbO2 memristors 孔掺杂LiNbO2忆阻器的可调谐模拟和近数字响应
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-17 DOI: 10.1016/j.ssc.2025.115911
L. Craco , S.S. Carara , A.S. de Arruda , P.H.Z. de Arruda , S. Leoni
{"title":"Tunable analog and nearly digital responses in hole-doped LiNbO2 memristors","authors":"L. Craco ,&nbsp;S.S. Carara ,&nbsp;A.S. de Arruda ,&nbsp;P.H.Z. de Arruda ,&nbsp;S. Leoni","doi":"10.1016/j.ssc.2025.115911","DOIUrl":"10.1016/j.ssc.2025.115911","url":null,"abstract":"<div><div>We present a computational study based on density functional plus dynamical mean-field theory, unveiling the electronic structure reconstruction of delithiated LiNbO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> bulk crystal. Our results yield a consistent picture for the correlated electronic state of Li<span><math><msub><mrow></mrow><mrow><mi>x</mi></mrow></msub></math></span>NbO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span> and point at the importance of Mottness and Landau-Fermi liquidness to the current–voltage characteristic of digital-Mott and analog memristors circuitry for future neuromorphic computing.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115911"},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143644890","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
Study of electrical properties of the semiconductor N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide 半导体n -苄基- n′-(5-甲基- 1h -吡唑-3-基)原虫酰胺的电学性质研究
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-17 DOI: 10.1016/j.ssc.2025.115930
Sonia Louiz , Houcine Labiadh , Raoudha Abderrahim , Riadh Marzouki , Abdelhak Othmani
{"title":"Study of electrical properties of the semiconductor N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide","authors":"Sonia Louiz ,&nbsp;Houcine Labiadh ,&nbsp;Raoudha Abderrahim ,&nbsp;Riadh Marzouki ,&nbsp;Abdelhak Othmani","doi":"10.1016/j.ssc.2025.115930","DOIUrl":"10.1016/j.ssc.2025.115930","url":null,"abstract":"<div><div>This article focuses mainly on the recent advances in the study of the interesting electronic powers of the N-benzyl-N'-(5-methyl-1H-pyrazol-3-yl) propanimidamide. The selected amidine has been previously synthesized, and characterized in a previous publication. We present in this research to study the electrical properties of the crystal. In this context, we studied the electrical properties (impedance, modulus, and DC conductivity) of the material as a function of both frequency and temperature factors. The obtained results showed that the synthesized amidine is a good short-range proton semiconductor material. The appearance of the reported semiconductor behavior is linked to the activation of the Small Polaron Hopping conduction process via an energy of Ea = 0.788 eV. In this case, we can recognize that the transport properties in the studied system are thermally activated. Impedance measurements approve the important contribution of the conductive grains and the resistive grain boundary zones on the electrical transport properties of the material. Then, the M″ and Z″ spectra evidence the existence of electrical relaxation phenomena in the studied sample. In the same context, the modulus representation showed the absence of the electrode contribution to the transport properties at low frequencies. The deduced activation energies from the DC conductivity and the imaginary parts of the impedance and modulus representations are deffirent that confirms that the transport and the relaxation phenomena are related to dissimilar origins.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115930"},"PeriodicalIF":2.1,"publicationDate":"2025-03-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685486","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
Borophene sheets as potential candidates for the detection and removal of harmful gas molecules 硼苯片作为检测和去除有害气体分子的潜在候选者
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-14 DOI: 10.1016/j.ssc.2025.115905
Isabel M. Arias-Camacho, Nevill Gonzalez Szwacki
{"title":"Borophene sheets as potential candidates for the detection and removal of harmful gas molecules","authors":"Isabel M. Arias-Camacho,&nbsp;Nevill Gonzalez Szwacki","doi":"10.1016/j.ssc.2025.115905","DOIUrl":"10.1016/j.ssc.2025.115905","url":null,"abstract":"<div><div>The synthesis of graphene marked the beginning of a new era for two-dimensional materials, celebrated for their exceptional properties and wide-ranging applications. Among the emerging mono-elemental Xenes family, borophene – composed entirely of boron atoms – stands out due to its exotic bonding states, which give rise to diverse polymorphs and versatile applications. This study focuses on three distinct borophene structures: the buckled hexagonal, the <span><math><mi>α</mi></math></span>-sheet, and the honeycomb-like forms, each characterized by unique boron densities. Their potential for detecting and capturing five harmful gas molecules (CO, CO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, NO, NO<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>, and NH<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span>) is thoroughly assessed. The novelty of this work lies in analyzing the interactions between these gases and the well-known <span><math><mi>α</mi></math></span>-sheet and honeycomb-like borophene, while using the buckled form as a reference. The results indicate that borophene holds significant promise for applications in hazardous gas sensing and removal.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115905"},"PeriodicalIF":2.1,"publicationDate":"2025-03-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143685488","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
Thermoelectric transport in Weyl semiconductor tellurium: The role of Weyl fermions Weyl半导体碲中的热电输运:Weyl费米子的作用
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115922
Xiaobing Luo , Peng Chen , Hong Wu , Xuming Wu , Dan Qin , Guangqian Ding
{"title":"Thermoelectric transport in Weyl semiconductor tellurium: The role of Weyl fermions","authors":"Xiaobing Luo ,&nbsp;Peng Chen ,&nbsp;Hong Wu ,&nbsp;Xuming Wu ,&nbsp;Dan Qin ,&nbsp;Guangqian Ding","doi":"10.1016/j.ssc.2025.115922","DOIUrl":"10.1016/j.ssc.2025.115922","url":null,"abstract":"<div><div>Connecting topological quantum states and thermoelectric transport offers new promise in improving the thermoelectric performance, narrow band gap semiconductor hosting Dirac/Weyl points (DPs/WPs) around the Fermi level are promising candidates for this prospect. In this work, we investigate the thermoelectric properties of Weyl semiconductor tellurium using density functional theory combined with Boltzmann transport theory. An indirect band gap without spin orbital coupling (SOC) is 0.31 eV, while it shifts down to a direct 0.14 eV after involving SOC. Due to the lack of space inversion symmetry in tellurium, spin orbital coupling (SOC) enables band splitting and crossing, resulting in the formation of WPs. We find that the existence of WP fermions should be a likely contributor to higher Seebeck coefficient. The peak <em>p</em>-type <em>S</em><sup>2</sup><em>σ</em>/<em>τ</em> under SOC arises near the WP in cooperation with the extrema of the lower valence band. The <em>p</em>-type <em>zT</em><sub><em>e</em></sub> under SOC is higher than that without SOC within the energy section where the WPs exist. When breaking the WPs in a reformed tellurium, the <em>p</em>-type thermoelectric coefficients exhibit slight decrease, which in turn indicates the benefit of WP fermions in thermoelectric performance. Our calculations help to understand the role of WP fermions in thermoelectric transport properties.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115922"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627906","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
Magnetic reentrance and blocking temperature behavior in trilayer kagome nanostructures: Monte Carlo study 磁重入和阻挡温度行为在三层kagome纳米结构:蒙特卡罗研究
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115920
Z. Fadil , Chaitany Jayprakash Raorane , R. El Fdil , Seong Cheol Kim , Abdulrahman A. Alsayyari , Khaled H. Mahmoud
{"title":"Magnetic reentrance and blocking temperature behavior in trilayer kagome nanostructures: Monte Carlo study","authors":"Z. Fadil ,&nbsp;Chaitany Jayprakash Raorane ,&nbsp;R. El Fdil ,&nbsp;Seong Cheol Kim ,&nbsp;Abdulrahman A. Alsayyari ,&nbsp;Khaled H. Mahmoud","doi":"10.1016/j.ssc.2025.115920","DOIUrl":"10.1016/j.ssc.2025.115920","url":null,"abstract":"<div><div>This study explores the magnetic properties of trilayer Kagome nanostructures, a largely unexamined class of materials with promising applications in spintronics, quantum computing, and nanoscale memory devices. Using Monte Carlo simulations, we investigate the intricate interplay between reentrant magnetic behavior, blocking temperature dependence, and phase transitions, providing new insights into the stability of ordered states under varying exchange coupling and external magnetic fields. Unlike previous studies that primarily focused on monolayer and bilayer systems, this work systematically examines the impact of trilayer interactions, revealing unique phase transition mechanisms and thermal effects. The findings not only advance fundamental understanding of Kagome-based nanomaterials but also offer design principles for next-generation high-performance magnetic devices, where precise control of magnetization and thermal stability is crucial.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115920"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627905","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
Interplay between the B-sites’ valence states and phonon dynamics in the Ca3BO (B= Si, Ge, Sn, and Pb) antiperovskites Ca3BO (B= Si, Ge, Sn和Pb)反钙钛矿中B位价态与声子动力学的相互作用
IF 2.1 4区 物理与天体物理
Solid State Communications Pub Date : 2025-03-13 DOI: 10.1016/j.ssc.2025.115898
A.C. Garcia-Castro
{"title":"Interplay between the B-sites’ valence states and phonon dynamics in the Ca3BO (B= Si, Ge, Sn, and Pb) antiperovskites","authors":"A.C. Garcia-Castro","doi":"10.1016/j.ssc.2025.115898","DOIUrl":"10.1016/j.ssc.2025.115898","url":null,"abstract":"<div><div>Antiperovskites have emerged as an interesting family of compounds thanks to their outstanding properties that range from magnetically frustrated structures to superconductivity and thermoelectricity. Here, is presented a study, based on first-principles calculations in the framework of density functional theory, of the electronic valence characteristics and the phonon dynamics of the <span><math><mrow><msub><mrow><mtext>Ca</mtext></mrow><mrow><mn>3</mn></mrow></msub><mi>B</mi><mtext>O</mtext></mrow></math></span> antiperovskite oxides with <span><math><mrow><mi>B</mi><mo>=</mo></mrow></math></span> Si, Ge, Sn, and Pb. This paper shows that, as the <span><math><mi>B</mi></math></span>-site is larger, the most stable phase is the high-symmetry <span><math><mrow><mi>P</mi><mi>m</mi><mover><mrow><mn>3</mn></mrow><mrow><mo>̄</mo></mrow></mover><mi>m</mi></mrow></math></span> phase. Nevertheless, unstable modes appear for <span><math><mrow><mi>B</mi><mo>=</mo></mrow></math></span> Si and Ge, inducing group-to-subgroup phase transitions explaining their <span><math><mrow><mi>P</mi><mi>n</mi><mi>m</mi><mi>a</mi></mrow></math></span> orthorhombic low-temperature ground state. In correlation with the reversed-perovskite structure, our findings based on the Bader charges analysis suggest negative valence states in the <span><math><mi>B</mi></math></span>-sites. As such, based on the vibrational analysis and Goldschmidt’s tolerance factor, it is estimated the ionic <span><math><msup><mrow><mi>B</mi></mrow><mrow><mrow><mo>(</mo><mn>4</mn><mo>−</mo><mi>δ</mi><mo>)</mo></mrow><mo>−</mo></mrow></msup></math></span> radii size range is in agreement with the phonon dynamics of the presented family.</div></div>","PeriodicalId":430,"journal":{"name":"Solid State Communications","volume":"401 ","pages":"Article 115898"},"PeriodicalIF":2.1,"publicationDate":"2025-03-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632164","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
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