{"title":"A remarkable match of optical response in the amorphous-crystalline and zinc blende-rock salt phase pairs of GeTe.","authors":"E A Plekhanov, A L Tchougréeff, A V Kolobov","doi":"10.1088/1361-648X/ad9c09","DOIUrl":"10.1088/1361-648X/ad9c09","url":null,"abstract":"<p><p>Despite a large amount of theoretical and experimental work performed so far, the search of phase change materials (PCMs) is done with use of numerical modeling. However, it is not fully clear how and why the phase change translates into the optical contrast. In this work, we argue that a key prerequisite for a material to have a pronounced difference in optical properties between crystalline and glassy phases of PCM is the similar contrast between the observed crystalline and (may be experimentally inaccessible) parent crystalline polymorph of the glassy phase. To illustrate this claim, we report a comparison of dynamic dielectric function of zinc-blende (<i>α</i>-ZnS), CsCl, and rock-salt (NaCl) phases of the binaryAIVBVIPCM exemplified by the well known GeTe prototype compound with experimental data and supply a theoretical explanation to the observed behavior based on topological properties of the Fermi surfaces appearing in the protoptypic 'degenerate' crystals with A = B having the same local structure as the parent polymorphs and derived from simple analytical model. By this, we arrive to a qualitative rather than purely numeric guidance for possible search of the novel phase-change materials.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142801202","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}
Kritika Vijay, Kawsar Ali, Najnin Bano, Anju Ahlawat, Mukul Gupta, Ram Janay Choudhary, D K Shukla, Ashok Arya, Soma Banik
{"title":"Effect of Fe doping on the electronic properties of CoSn Kagome semimetal.","authors":"Kritika Vijay, Kawsar Ali, Najnin Bano, Anju Ahlawat, Mukul Gupta, Ram Janay Choudhary, D K Shukla, Ashok Arya, Soma Banik","doi":"10.1088/1361-648X/ad9a46","DOIUrl":"10.1088/1361-648X/ad9a46","url":null,"abstract":"<p><p>Quantum phenomena in two-dimensional Kagome materials lead to exotic topological states and complex magnetism. Here, we have investigated the detailed electronic properties of Co1-xFe<sub><i>x</i></sub>Sn as a function of composition (<i>x</i>) to explore the competing electronic interactions for the origin of complex magnetism and topological properties. We find that the screening effect in the valence electrons increases while the correlation effect decreases with an increase in the Fe doping. Valence fluctuations observed at Co and Fe<i>L</i>2,3edges showed systematic changes in the magnitude of divalent and trivalent states with the increase in<i>x</i>. Fe 3<i>d</i>states are found to be more screened by the conduction electrons than the Co 3<i>d</i>states. A comparison of the theoretical and experimental density of states showed different natures of localized states with strong screening effects on the surface and dominating correlation effects in the bulk for<i>x</i>>0. We have observed localized flat bands on the CoSn (001) surface while quasi-localized flat bands on the Co<sub>0.94</sub>Fe<sub>0.06</sub>Sn (001) surface. The distinct character of the bulk and surface band structure is confirmed in the Fe-doped composition. Hence, the bulk-surface interaction present in Co1-xFe<sub><i>x</i></sub>Sn gives rise to the origin of valence fluctuation, complex magnetism, and topological properties.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142770050","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}
{"title":"Drastic enhancement of electronic correlations induced by hydrogen insertion in the cerium intermetallic compound CeFeSi.","authors":"J Sourd, B Vignolle, E Gaudin, S Burdin, S Tencé","doi":"10.1088/1361-648X/ad92d3","DOIUrl":"10.1088/1361-648X/ad92d3","url":null,"abstract":"<p><p>We report a comparative study of two cerium-based intermetallic compounds: CeFeSi with an anti-PbFCl type structure, and CeFeSiH with a ZrCuSiAs type structure. The latter is obtained from CeFeSi through hydrogen insertion. Our results are based on x-rays, transport, thermodynamic and magnetic measurements. While the tetragonal structure with<i>P</i>4<i>/nmm</i>symmetry remains unchanged after hydrogen insertion, the thermodynamic, magnetic, and transport properties change drastically. On the one hand, CeFeSi behaves as a Pauli paramagnet with a small Sommerfeld coefficient, indicating the absence of 4<i>f</i>electron physics. On the other hand, our study shows that CeFeSiH exhibits strong magnetic fluctuations with a magnetic transition at 3.5 K, and coherent Kondo-lattice heavy-fermion features.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142622393","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}
Andrés Pinar Solé, Manish Kumar, Diego Soler-Polo, Oleksandr Stetsovych, Pavel Jelínek
{"title":"Nickelocene SPM tip as a molecular spin sensor.","authors":"Andrés Pinar Solé, Manish Kumar, Diego Soler-Polo, Oleksandr Stetsovych, Pavel Jelínek","doi":"10.1088/1361-648X/ad9c08","DOIUrl":"10.1088/1361-648X/ad9c08","url":null,"abstract":"<p><p>Functionalization of a scanning microscopy probe with a single nickelocene allows reproducible spin-sensitive measurements of magnetic systems on surfaces. The triplet ground state of the nickelocene tip gives rise to a characteristic inelastic electron spin-flip excitation, which can change upon interaction with spin systems on the surface. These changes, together with theoretical simulations, enable us to determine the local spin moment on the surface. In this paper, we discuss the experimental and theoretical aspects of nickelocene-tip measurements. We rationalize the interactions between the nickelocene spin and the magnetic centers using a spin Heisenberg and dipole model, complemented by cotunneling theory, and compare the simulated dI/dV with selected experimental results. We developed a Python script to simulate this magnetic interaction, which is available on GitHub.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142801206","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}
{"title":"Engineering skyrmion from spin spiral in transition metal multilayers.","authors":"Banasree Sadhukhan","doi":"10.1088/1361-648X/ad9da8","DOIUrl":"10.1088/1361-648X/ad9da8","url":null,"abstract":"<p><p>Skyrmions having topologically protected field configurations with particle-like properties play an important role in various fields of science. Our present study focus on the generation of skyrmion from spin spiral in the magnetic multilayers of 4d/Fe/Ir(111) with 4d = Y, Zr, Nb, Mo, Ru, Rh. Here we investigate the impact of 4d transition metals on the isotropic Heisenberg exchanges and anti-symmetric Dzyaloshinskii-Moriya interactions originating from the broken inversion symmetry at the interface of 4d/Fe/Ir(111) multilayers. We find a strong exchange frustration due to the hybridization of the Fe-3d layer with both 4d and Ir-5d layers which modifies due to band filling effects of the 4d transition metals. We strengthen the analysis of exchange frustration by shedding light on the orbital decomposition of isotropic exchange interactions of Fe-3d orbitals. Our spin dynamics and Monte Carlo simulations indicate that the magnetic ground state of 4d/Fe/Ir(111) transition multilayers is a spin spiral in the<i>ab</i>-plane with a period of 1 to 2.5 nm generated by magnetic moments of Fe atoms and propagating along the<i>a</i>-direction. The spiral wavelengths in Y/Fe/Ir(111) are much larger compared to Rh/Fe/Ir(111). In order to manipulate the skyrmion phase in 4d/Fe/Ir(111), we investigate the magnetic ground state of 4d/Fe/Ir(111) transition multilayers with different external magnetic field. An increasing external magnetic field of ∼12 T is responsible for deforming the spin spiral into a isolated skyrmion which flips into skyrmion lattice phase around ∼18 T in Rh/Fe/Ir(111). Our study predict that the stability of magnetic skyrmion phase in Rh/Fe/Ir(111) against thermal fluctuations is upto temperature<i>T</i>⩽90 K.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142813399","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}
{"title":"Theoretical study of the temperature dependence of Auger-Meitner recombination in (Al,Ga)N quantum wells.","authors":"Joshua M McMahon, Robert Finn, Stefan Schulz","doi":"10.1088/1361-648X/ad98d9","DOIUrl":"10.1088/1361-648X/ad98d9","url":null,"abstract":"<p><p>Non-radiative Auger-Meitner recombination processes in III-nitride based optoelectronic devices operating in the<i>visible</i>spectral range have received significant attention in recent years as they can present a major contribution to the efficiency drop at high temperatures and carrier densities. However, insight into these recombination processes is sparse for III-N devices operating in the<i>ultraviolet</i>wavelength window. In this work we target the temperature dependence of the Auger-Meitner recombination rate in (Al,Ga)N/AlN quantum wells by means of an atomistic electronic structure model that accounts for random alloy fluctuations and connected carrier localisation effects. Our calculations show that in the low temperature regime both the non-radiative Auger-Meitner and radiative recombination rate are strongly impacted by alloy disorder induced carrier localisation effects in these systems. The influence of alloy disorder on the recombination rates is reduced in the high temperature regime, especially for the radiative rate. The Auger-Meitner recombination rate, however, may still be more strongly impacted by alloy disorder when compared to the radiative rate. Our calculations show that while on average radiative recombination slightly increases with increasing temperature, the Auger-Meitner recombination process may, on average, slightly decrease in the temperature range relevant to the thermal efficiency drop (thermal droop). This finding suggests that the considered Auger-Meitner recombination process is unlikely to be directly responsible for the thermal efficiency drop observed experimentally in (Al,Ga)N/AlN quantum well based light emitting devices. Thus, different non-radiative processes, external to the active region, may be the underlying cause of thermal droop in (Al,Ga)N wells.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142755249","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}
Qing Tian, Wei Zhang, Weiyi Xia, Hanyu Liu, Cai-Zhuang Wang
{"title":"Manipulating ambient pressure superconductivity in metal borocarbides through hole doping.","authors":"Qing Tian, Wei Zhang, Weiyi Xia, Hanyu Liu, Cai-Zhuang Wang","doi":"10.1088/1361-648X/ada105","DOIUrl":"https://doi.org/10.1088/1361-648X/ada105","url":null,"abstract":"<p><p>A Ca2B4C4 ternary compound obtained by using a machine learning (ML) guided structure search is found to be metastable with a formation energy of only 18 meV/atom above the convex hull but exhibits only marginal superconducting transition temperature (Tcc). By replacing Ca with Na, the electronic density of states (DOS) at the Fermi level is significantly enhanced, increasing the predicted Tc to 21.9 K. Extending this hole-doping strategy to other Ca-B-C compounds, we found that while Na4B2C22 remains superconducting with a Tc of 4.0 K, Na substitution in Ca2B4C8 transforms it from a semiconductor to a superconductor with a Tc of 28.9 K. The flat σ bands, particularly from the 2px and 2py orbitals of carbon, and a Van Hove singularity at the Fermi level, play crucial roles in enhancing the superconductivity. This work introduces a new class of B-C-based superconductors and broadens the compositional space for high-temperature superconducting materials.
.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142854510","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}
Olivier Malenfant-Thuot, Dounia Shaaban Kabakibo, Simon Blackburn, Bruno Rousseau, Michel Cote
{"title":"Large Scale Raman Spectrum Calculations in Defective 2D Materials using Deep Learning.","authors":"Olivier Malenfant-Thuot, Dounia Shaaban Kabakibo, Simon Blackburn, Bruno Rousseau, Michel Cote","doi":"10.1088/1361-648X/ada106","DOIUrl":"https://doi.org/10.1088/1361-648X/ada106","url":null,"abstract":"<p><p>We introduce a machine learning prediction workflow to study the impact of defects on the Raman response of 2D materials. By combining the use of machine-learned interatomic potentials, the Raman-active $Gamma$-weighted density of states method and splitting configurations in independant patches, we are able to reach simulation sizes in the tens of thousands of atoms, with diagonalization now being the main bottleneck of the simulation. We apply the method to two systems, isotopic graphene and defective hexagonal boron nitride, and compare our predicted Raman response to experimental results, with good agreement. Our method opens up many possibilities for future studies of Raman response in solid-state physics.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142854482","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}
{"title":"Perturbative ensemble density functional theory applied to charge transfer excitations.","authors":"Gil S Amoyal, Leeor Kronik, Tim Gould","doi":"10.1088/1361-648X/ada07e","DOIUrl":"https://doi.org/10.1088/1361-648X/ada07e","url":null,"abstract":"<p><p>Charge transfer excitation energies are known to be challenging for standard time-dependent (TD) density functional theory (DFT) calculations. Perturbative ensemble DFT (pEDFT) was suggested as an easy-to-implelemt, low-cost alternative to TDDFT, because it is an in principle exact theory for calculating excitation energies that produces useful valence excitation energies. Here, we examine analytically and numerically (based on the benzene-tetracyanoethylene complex) how well pEDFT performs in the charge transfer limit. We find that pEDFT is qualitatively correct in that it follows the Mulliken limit while being only weakly dependent on the underlying density functional approximation. We observe, however, that quantitatively pEDFT is not as accurate as TDDFT. We attribute this to the emergence of a new type of self-interaction-like term that adversely affects the computation.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142846545","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}
{"title":"Effects of nonmagnetic Cr substitution for Mn on kagome magnet DyMn6Sn6.","authors":"Xiangqi Liu, Zicheng Tao, Wei Xia, Yanfeng Guo","doi":"10.1088/1361-648X/ada09d","DOIUrl":"https://doi.org/10.1088/1361-648X/ada09d","url":null,"abstract":"<p><p>RMn6Sn6 (R = rare-earth) kagome magnets have been one of the research focuses in condensed matter physics, primarily due to their exotic physical properties rooted in the interplay between magnetism and nontrivial topological band structures. We reported herein the crystal growth of Cr substituted DyMn4Cr2Sn6 and investigations on their magnetotransport properties. It is unveiled that the Mn kagome layer is destroyed and the in-plane ferromagnetic exchange is consequently weakened by the substituted nonmagnetic Cr. Furthermore, the substitution apparently benefits reorientations of the Mn spins under external magnetic field. Besides, the Cr substitution results in a significantly enhanced large intrinsic anomalous Hall conductivity, reaching 600 S cm-1 at 240 K. The anomaly observed in the anomalous Hall conductivity as well as in the Hall coefficient might indicate a topological magnetic structure formed during the spin reorientation process. These findings pave the way for manipulating magnetism and electronic structures in magnetic kagome topological phases and offer a fertile ground for discovering exotic topological properties.</p>","PeriodicalId":16776,"journal":{"name":"Journal of Physics: Condensed Matter","volume":" ","pages":""},"PeriodicalIF":2.3,"publicationDate":"2024-12-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142846476","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}