Two-dimensional (2D) MoSi$_2$N$_4$ monolayer is an emerging class of air-stable 2D semiconductor possessing exceptional electrical and mechanical properties. Despite intensive recent research efforts devoted to uncover the material properties of MoSi$_2$N$_4$, the physics of electrical contacts to MoSi$_2$N$_4$ remains largely unexplored thus far. In this work, we study the van der Waals heterostructures composed of MoSi$_2$N$_4$ contacted by graphene and NbS$_2$ monolayers using first-principle density functional theory calculations. We show that the MoSi$_2$N$_4$/NbS$_2$ contact exhibits an ultralow Schottky barrier height (SBH), which is beneficial for nanoelectronics applications. For MoSi$_2$N$_4$/graphene contact, the SBH can be modulated via interlayer distance or via external electric fields, thus opening up an opportunity for reconfigurable and tunable nanoelectronic devices. Our findings provide insights on the physics of 2D electrical contact to MoSi$_2$N$_4$, and shall offer a critical first step towards the design of high-performance electrical contacts to MoSi$_2$N$_4$-based 2D nanodevices.
{"title":"Two-dimensional van der Waals electrical contact to monolayer MoSi2N4","authors":"Liemao Cao, Guanghui Zhou, L. Ang, Y. Ang","doi":"10.1063/5.0033241","DOIUrl":"https://doi.org/10.1063/5.0033241","url":null,"abstract":"Two-dimensional (2D) MoSi$_2$N$_4$ monolayer is an emerging class of air-stable 2D semiconductor possessing exceptional electrical and mechanical properties. Despite intensive recent research efforts devoted to uncover the material properties of MoSi$_2$N$_4$, the physics of electrical contacts to MoSi$_2$N$_4$ remains largely unexplored thus far. In this work, we study the van der Waals heterostructures composed of MoSi$_2$N$_4$ contacted by graphene and NbS$_2$ monolayers using first-principle density functional theory calculations. We show that the MoSi$_2$N$_4$/NbS$_2$ contact exhibits an ultralow Schottky barrier height (SBH), which is beneficial for nanoelectronics applications. For MoSi$_2$N$_4$/graphene contact, the SBH can be modulated via interlayer distance or via external electric fields, thus opening up an opportunity for reconfigurable and tunable nanoelectronic devices. Our findings provide insights on the physics of 2D electrical contact to MoSi$_2$N$_4$, and shall offer a critical first step towards the design of high-performance electrical contacts to MoSi$_2$N$_4$-based 2D nanodevices.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"5 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89625166","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-12DOI: 10.1103/PHYSREVB.103.024445
Yu Li, X. Gui, Mojammel A. Khan, W. Xie, D. Young, J. Ditusa
We have investigated the magnetic and charge transport properties of single crystals of Nowotney Chimney Ladder compound Cr$_{11}$Ge$_{19}$ and mapped out a comprehensive phase diagram reflecting the complicated interplay between the Dzyaloshinskii-Moriya (DM) interaction, the dipolar interaction, and the magnetic anisotropy. We have identified a set of interesting magnetic phases and attributed a finite topological Hall effect to the recently discovered bi-skyrmion phase. These data also suggest the existence of an anti-skyrmion state at finite fields for temperatures just below the magnetic ordering temperature, $T_c$, as indicated by a distinct change in sign of the topological Hall effect. Above $T_c$, we discovered a region of enhanced magnetic response corresponding to a disordered phase likely existing near the ferromagnetic critical point under small magnetic fields. Strong spin chirality fluctuations are demonstrated by the large value of the topological Hall resistivity persisting up to 1 T which is most likely due to the existence of the DM interaction. We argue that changes to the topological Hall effect correspond to different topological spin textures that are controlled by magnetic dipolar and DM interactions that vary in importance with temperature.
{"title":"Topological Hall effect and magnetic states in the Nowotny chimney ladder compound \u0000Cr11Ge19","authors":"Yu Li, X. Gui, Mojammel A. Khan, W. Xie, D. Young, J. Ditusa","doi":"10.1103/PHYSREVB.103.024445","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.024445","url":null,"abstract":"We have investigated the magnetic and charge transport properties of single crystals of Nowotney Chimney Ladder compound Cr$_{11}$Ge$_{19}$ and mapped out a comprehensive phase diagram reflecting the complicated interplay between the Dzyaloshinskii-Moriya (DM) interaction, the dipolar interaction, and the magnetic anisotropy. We have identified a set of interesting magnetic phases and attributed a finite topological Hall effect to the recently discovered bi-skyrmion phase. These data also suggest the existence of an anti-skyrmion state at finite fields for temperatures just below the magnetic ordering temperature, $T_c$, as indicated by a distinct change in sign of the topological Hall effect. Above $T_c$, we discovered a region of enhanced magnetic response corresponding to a disordered phase likely existing near the ferromagnetic critical point under small magnetic fields. Strong spin chirality fluctuations are demonstrated by the large value of the topological Hall resistivity persisting up to 1 T which is most likely due to the existence of the DM interaction. We argue that changes to the topological Hall effect correspond to different topological spin textures that are controlled by magnetic dipolar and DM interactions that vary in importance with temperature.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76404336","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-11DOI: 10.1103/physrevmaterials.4.103611
Xian Chen, C. Ophus, C. Song, J. Ciston, Sambit Das, Yintao Song, Y. Chumlyakov, A. Minor, V. Gavini, R. James
The near equiatomic NiTi alloy is the most successful shape memory alloy by a large margin. It is widely and increasingly used in biomedical devices. Yet, despite having a repeatable superelastic effect and excellent shape-memory, NiTi is very far from satisfying the conditions that characterize the most reversible phase transforming materials. Thus, the scientific reasons underlying its vast success present an enigma. In this work, we perform rigorous mathematical derivation and accurate DFT calculation of transformation mechanisms to seek previously unrecognized twin-like defects that we term involution domains, and we observe them in real space in NiTi by the aberration-corrected scanning transmission electron microscopy. Involution domains lead to an additional 216 compatible interfaces between phases in NiTi, and we theorize that this feature contributes importantly to its reliability. They are expected to arise in other transformations and to alter the conventional interpretation of the mechanism of the martensitic transformation.
{"title":"Origins of the transformability of nickel-titanium shape memory alloys","authors":"Xian Chen, C. Ophus, C. Song, J. Ciston, Sambit Das, Yintao Song, Y. Chumlyakov, A. Minor, V. Gavini, R. James","doi":"10.1103/physrevmaterials.4.103611","DOIUrl":"https://doi.org/10.1103/physrevmaterials.4.103611","url":null,"abstract":"The near equiatomic NiTi alloy is the most successful shape memory alloy by a large margin. It is widely and increasingly used in biomedical devices. Yet, despite having a repeatable superelastic effect and excellent shape-memory, NiTi is very far from satisfying the conditions that characterize the most reversible phase transforming materials. Thus, the scientific reasons underlying its vast success present an enigma. In this work, we perform rigorous mathematical derivation and accurate DFT calculation of transformation mechanisms to seek previously unrecognized twin-like defects that we term involution domains, and we observe them in real space in NiTi by the aberration-corrected scanning transmission electron microscopy. Involution domains lead to an additional 216 compatible interfaces between phases in NiTi, and we theorize that this feature contributes importantly to its reliability. They are expected to arise in other transformations and to alter the conventional interpretation of the mechanism of the martensitic transformation.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"76029437","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-11DOI: 10.1103/PHYSREVB.103.125402
Guangxu Ju, Dongwei Xu, C. Thompson, M. Highland, J. Eastman, W. Walkosz, P. Zapol, G. Stephenson
A long-standing experimental challenge has been to identify the orientation of the {alpha} and {beta} terraces on basal plane surfaces of crystals with hexagonal close-packed and related structures. To demonstrate how surface X-ray scattering can be sensitive to such {alpha} vs. {beta} terminations, we develop a general theory for the intensity distributions along crystal truncation rods (CTRs) for miscut surfaces with a combination of two terminations. We consider fractional-unit-cell-height steps, and variation of the coverages of the terraces above each step. Example calculations are presented for the GaN (0001) surface with various reconstructions. These show which CTR positions are most sensitive to the fractional coverage of the two terminations. We compare the CTR profiles for exactly oriented surfaces to those for vicinal surfaces having a small miscut angle, and investigate the circumstances under which the CTR profile for an exactly oriented surface is equal to the sum of the intensities of the corresponding family of CTRs for a miscut surface.
{"title":"Crystal truncation rods from miscut surfaces with alternating terminations","authors":"Guangxu Ju, Dongwei Xu, C. Thompson, M. Highland, J. Eastman, W. Walkosz, P. Zapol, G. Stephenson","doi":"10.1103/PHYSREVB.103.125402","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.125402","url":null,"abstract":"A long-standing experimental challenge has been to identify the orientation of the {alpha} and {beta} terraces on basal plane surfaces of crystals with hexagonal close-packed and related structures. To demonstrate how surface X-ray scattering can be sensitive to such {alpha} vs. {beta} terminations, we develop a general theory for the intensity distributions along crystal truncation rods (CTRs) for miscut surfaces with a combination of two terminations. We consider fractional-unit-cell-height steps, and variation of the coverages of the terraces above each step. Example calculations are presented for the GaN (0001) surface with various reconstructions. These show which CTR positions are most sensitive to the fractional coverage of the two terminations. We compare the CTR profiles for exactly oriented surfaces to those for vicinal surfaces having a small miscut angle, and investigate the circumstances under which the CTR profile for an exactly oriented surface is equal to the sum of the intensities of the corresponding family of CTRs for a miscut surface.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"19 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-11","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81283641","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-10DOI: 10.1016/j.physleta.2020.127085
B. Santhosh Kumar, Rajesh Narayana Perumal, C. Venkateswaran
{"title":"Concurrence of ferroelectric, dielectric and magnetic behaviour in Tb2Ti2O7 pyrochlore","authors":"B. Santhosh Kumar, Rajesh Narayana Perumal, C. Venkateswaran","doi":"10.1016/j.physleta.2020.127085","DOIUrl":"https://doi.org/10.1016/j.physleta.2020.127085","url":null,"abstract":"","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"9 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87353339","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-10DOI: 10.1103/PhysRevB.102.165129
N. Ding, Jun Chen, S. Dong, A. Stroppa
Multiferroics with intrinsic ferromagnetism and ferroelectricity are highly desired but rather rare, while most ferroelectric magnets are antiferromagnetic. A recent theoretical work [Phys. Rev. B {bf 99}, 195434 (2019)] predicted that oxyhalides VO$X_2$ ($X$: halogen) monolayers are two-dimensional multiferroics by violating the empirical $d^0$ rule. Most interestingly, the member VOI$_2$ are predicted to exhibit spontaneous ferromagnetism and ferroelectricity. In this work, we extend the previous study on the structure and magnetism of VOI$_2$ monolayer by using density functional theory and Monte Carlo simulation. The presence of the heavy element iodine with a strong spin-orbit coupling leads an effective Dzyaloshinskii-Moriya interaction in the polar structure, which favors a short-period spiral a magnetic structure.. Another interesting result is that the on-site Coulomb interaction can strongly suppress the polar distortion thus leading to a ferromagnetic metallic state. Therefore, the VOI2 monolayer is either a ferroelectric insulator with spiral magnetism or a ferromagnetic metal, instead of a ferromagnetic ferroelectric system. Our study highlights the key physical role of the Dzyaloshinskii-Moriya interaction.
具有本征铁磁性和铁电性的多铁体是非常需要的，但相当罕见，而大多数铁电磁体是反铁磁性的。最近的一项理论研究[物理学]。Rev. B {bf 99}， 195434(2019)]预测氧化卤化物VO$X_2$ ($X$:卤素)单层违反经验$d^0$规则是二维多铁性的。最有趣的是，VOI$_2$被预测为自发铁磁性和铁电性。本文利用密度泛函理论和蒙特卡罗模拟，对VOI$_2$单层的结构和磁性进行了扩展。重元素碘的存在与强自旋轨道耦合导致极性结构中有效的Dzyaloshinskii-Moriya相互作用，有利于短周期螺旋磁结构。另一个有趣的结果是，现场库仑相互作用可以强烈地抑制极性畸变，从而导致铁磁性金属态。因此，VOI2单层要么是具有螺旋磁性的铁电绝缘体，要么是铁磁性金属，而不是铁磁性铁电体系。我们的研究强调了Dzyaloshinskii-Moriya相互作用的关键物理作用。
{"title":"Ferroelectricity and ferromagnetism in a \u0000VOI2\u0000 monolayer: Role of the Dzyaloshinskii-Moriya interaction","authors":"N. Ding, Jun Chen, S. Dong, A. Stroppa","doi":"10.1103/PhysRevB.102.165129","DOIUrl":"https://doi.org/10.1103/PhysRevB.102.165129","url":null,"abstract":"Multiferroics with intrinsic ferromagnetism and ferroelectricity are highly desired but rather rare, while most ferroelectric magnets are antiferromagnetic. A recent theoretical work [Phys. Rev. B {bf 99}, 195434 (2019)] predicted that oxyhalides VO$X_2$ ($X$: halogen) monolayers are two-dimensional multiferroics by violating the empirical $d^0$ rule. Most interestingly, the member VOI$_2$ are predicted to exhibit spontaneous ferromagnetism and ferroelectricity. In this work, we extend the previous study on the structure and magnetism of VOI$_2$ monolayer by using density functional theory and Monte Carlo simulation. The presence of the heavy element iodine with a strong spin-orbit coupling leads an effective Dzyaloshinskii-Moriya interaction in the polar structure, which favors a short-period spiral a magnetic structure.. Another interesting result is that the on-site Coulomb interaction can strongly suppress the polar distortion thus leading to a ferromagnetic metallic state. Therefore, the VOI2 monolayer is either a ferroelectric insulator with spiral magnetism or a ferromagnetic metal, instead of a ferromagnetic ferroelectric system. Our study highlights the key physical role of the Dzyaloshinskii-Moriya interaction.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80325454","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-10DOI: 10.1021/acs.chemmater.0c03776.s001
R. Kennard, Clayton J. Dahlman, R. DeCrescent, J. Schuller, K. Mukherjee, R. Seshadri, M. Chabinyc
Mechanical strain can modify the structural and electronic properties of methylammonium lead iodide MAPbI3. The consequences of ferroelastic hysteresis, which involves the retention of structural memory upon cycles of deformation, in polycrystalline thin films of MAPbI3 are reported. Repeatedly bent films of MAPbI3 on flexible polyimide substrates were examined using Grazing Incidence Wide-Angle X-ray Scattering (GIWAXS) to quantitatively characterize the strain state, populations, and minimum sizes of twin domains. Approximate locations for the coercive stress and saturation on the ferroelastic stress-strain curve are identified, and domains from differently-strained twin sets in the films are found to interact with each other. The presence of specific twin domains is found to correlate to reports of the heterogeneity of strain states with defect content. Long-term stability testing reveals that domain walls are highly immobile over extended periods. Nucleation of new domain walls occurs for specific mechanical strains and correlates closely with degradation of the films. These results help to explain the behavior of ion migration, degradation rate, and photoluminescence in thin films under compressive and tensile strain.
{"title":"Ferroelastic Hysteresis in Thin Films of Methylammonium Lead Iodide.","authors":"R. Kennard, Clayton J. Dahlman, R. DeCrescent, J. Schuller, K. Mukherjee, R. Seshadri, M. Chabinyc","doi":"10.1021/acs.chemmater.0c03776.s001","DOIUrl":"https://doi.org/10.1021/acs.chemmater.0c03776.s001","url":null,"abstract":"Mechanical strain can modify the structural and electronic properties of methylammonium lead iodide MAPbI3. The consequences of ferroelastic hysteresis, which involves the retention of structural memory upon cycles of deformation, in polycrystalline thin films of MAPbI3 are reported. Repeatedly bent films of MAPbI3 on flexible polyimide substrates were examined using Grazing Incidence Wide-Angle X-ray Scattering (GIWAXS) to quantitatively characterize the strain state, populations, and minimum sizes of twin domains. Approximate locations for the coercive stress and saturation on the ferroelastic stress-strain curve are identified, and domains from differently-strained twin sets in the films are found to interact with each other. The presence of specific twin domains is found to correlate to reports of the heterogeneity of strain states with defect content. Long-term stability testing reveals that domain walls are highly immobile over extended periods. Nucleation of new domain walls occurs for specific mechanical strains and correlates closely with degradation of the films. These results help to explain the behavior of ion migration, degradation rate, and photoluminescence in thin films under compressive and tensile strain.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"80378342","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-09DOI: 10.1103/PHYSREVMATERIALS.5.015402
Ben L. Levy-Wendt, B. Ortiz, L. C. Gomes, K. Stone, D. Passarello, E. Ertekin, E. Toberer, M. Toney
The ability to control carrier concentration based on the extent of Cu solubility in the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy compound (where 0 $leq$ x $leq$ 1) makes $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ an interesting case study in the field of thermoelectrics. While Cu clearly plays a role in this process, it is unknown exactly how Cu incorporates into the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ crystal structure and how this affects the carrier concentration. In this work, we use a combination of resonant energy X-ray diffraction (REXD) experiments and density functional theory (DFT) calculations to elucidate the nature of Cu incorporation into the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ structure. REXD across the $mathrm{Cu_k}$ edge facilitates the characterization of Cu incorporation in the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy and enables direct quantification of anti-site defects. We find that Cu substitutes for Hg at a 2:1 ratio, wherein Cu annihilates a vacancy and swaps with a Hg atom. DFT calculations confirm this result and further reveal that the incorporation of Cu occurs preferentially on one of the z = 1/4 or z = 3/4 planes before filling the other plane. Furthermore, the amount of $mathrm{Cu_{Hg}}$ anti-site defects quantified by REXD was found to be directly proportional to the experimentally measured hole concentration, indicating that the $mathrm{Cu_{Hg}}$ defects are the driving force for tuning carrier concentration in the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy. The link uncovered here between crystal structure, or more specifically anti-site defects, and carrier concentration can be extended to similar cation-disordered material systems and will aid the development of improved thermoelectric and other functional materials through defect engineering.
根据$mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$合金化合物(0 $leq$ x $leq$ 1)中Cu的溶解度来控制载流子浓度的能力使$mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$成为热电学领域的一个有趣的案例研究。虽然Cu显然在这一过程中发挥了作用，但Cu如何融入$mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$晶体结构以及这如何影响载流子浓度尚不清楚。在这项工作中，我们结合了共振能量x射线衍射(REXD)实验和密度泛函理论(DFT)计算来阐明Cu掺入$mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$结构的性质。通过$mathrm{Cu_k}$边缘的REXD有助于表征$mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$合金中Cu的掺入，并可以直接量化反位点缺陷。我们发现Cu以2:1的比例取代Hg，其中Cu湮灭了一个空位并与Hg原子交换。DFT计算证实了这一结果，并进一步揭示了Cu的掺入优先发生在z = 1/4或z = 3/4的一个平面上，然后再填充另一个平面。此外，通过REXD定量的$mathrm{Cu_{Hg}}$反位缺陷数量与实验测量的空穴浓度成正比，表明$mathrm{Cu_{Hg}}$缺陷是调节$mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$合金载流子浓度的驱动力。这里发现的晶体结构，或者更具体地说是反位缺陷，和载流子浓度之间的联系可以扩展到类似的阳离子无序材料系统，并将通过缺陷工程帮助改进热电和其他功能材料的发展。
{"title":"Understanding Cu incorporation in the \u0000Cu2xHg2−xGeTe4\u0000 structure using resonant x-ray diffraction","authors":"Ben L. Levy-Wendt, B. Ortiz, L. C. Gomes, K. Stone, D. Passarello, E. Ertekin, E. Toberer, M. Toney","doi":"10.1103/PHYSREVMATERIALS.5.015402","DOIUrl":"https://doi.org/10.1103/PHYSREVMATERIALS.5.015402","url":null,"abstract":"The ability to control carrier concentration based on the extent of Cu solubility in the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy compound (where 0 $leq$ x $leq$ 1) makes $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ an interesting case study in the field of thermoelectrics. While Cu clearly plays a role in this process, it is unknown exactly how Cu incorporates into the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ crystal structure and how this affects the carrier concentration. In this work, we use a combination of resonant energy X-ray diffraction (REXD) experiments and density functional theory (DFT) calculations to elucidate the nature of Cu incorporation into the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ structure. REXD across the $mathrm{Cu_k}$ edge facilitates the characterization of Cu incorporation in the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy and enables direct quantification of anti-site defects. We find that Cu substitutes for Hg at a 2:1 ratio, wherein Cu annihilates a vacancy and swaps with a Hg atom. DFT calculations confirm this result and further reveal that the incorporation of Cu occurs preferentially on one of the z = 1/4 or z = 3/4 planes before filling the other plane. Furthermore, the amount of $mathrm{Cu_{Hg}}$ anti-site defects quantified by REXD was found to be directly proportional to the experimentally measured hole concentration, indicating that the $mathrm{Cu_{Hg}}$ defects are the driving force for tuning carrier concentration in the $mathrm{Cu_{2x}Hg_{2-x}GeTe_4}$ alloy. The link uncovered here between crystal structure, or more specifically anti-site defects, and carrier concentration can be extended to similar cation-disordered material systems and will aid the development of improved thermoelectric and other functional materials through defect engineering.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"104 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87761125","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2020-10-09DOI: 10.1103/PHYSREVB.103.054428
Jin Lan, Jiang Xiao
Spin wave and magnetic texture are two elementary excitations in magnetic systems, and their interaction leads to rich magnetic phenomena. By describing the spin wave and the magnetic texture using their own collective coordinates, we find that they interact as classical particles traveling in mutual electromagnetic fields. Based on this unified collective coordinate model, we find that both skew scattering and side jump may occur as spin wave passing through magnetic textures. The skew scattering is associated with the magnetic topology of the texture, while the side jump is correlated to the total magnetization of the texture. We illustrate the concepts of skew scattering and side jump by investigating the spin wave trajectories across the topological magnetic Skyrmion and the topologically trivial magnetic bubble respectively.
{"title":"Skew scattering and side jump of spin wave across magnetic texture","authors":"Jin Lan, Jiang Xiao","doi":"10.1103/PHYSREVB.103.054428","DOIUrl":"https://doi.org/10.1103/PHYSREVB.103.054428","url":null,"abstract":"Spin wave and magnetic texture are two elementary excitations in magnetic systems, and their interaction leads to rich magnetic phenomena. By describing the spin wave and the magnetic texture using their own collective coordinates, we find that they interact as classical particles traveling in mutual electromagnetic fields. Based on this unified collective coordinate model, we find that both skew scattering and side jump may occur as spin wave passing through magnetic textures. The skew scattering is associated with the magnetic topology of the texture, while the side jump is correlated to the total magnetization of the texture. We illustrate the concepts of skew scattering and side jump by investigating the spin wave trajectories across the topological magnetic Skyrmion and the topologically trivial magnetic bubble respectively.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"36 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"85746249","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
The dephasing of coherent longitudinal optical (LO) phonons in ion-irradiated GaP has been investigated with a femtosecond pump-probe technique based on electro-optic sampling. The dephasing time of the coherent LO phonon is found to be dramatically prolonged by the introduction of a small amount of defects by means of Ga-ion irradiation. The maximum dephasing time observed at room temperature is 9.1 ps at a Ga$^{+}$ ion dose of 10$^{13}$/cm$^{2}$, which is significantly longer than the value of 8.3 ps for GaP before ion irradiation. The longer dephasing time is explained in terms of the suppression of electron-LO-phonon scattering by the presence of defect-induced deep levels.
利用基于电光采样的飞秒泵浦探测技术研究了离子辐照GaP中相干纵向光学声子的消相现象。研究发现，在砷离子辐照下，少量缺陷的引入大大延长了相干LO声子的消相时间。当Ga$^{+}$离子剂量为10$^{13}$/cm$^{2}$时，在室温下观察到的最大失相时间为9.1 ps，明显大于离子辐照前GaP的8.3 ps。较长的消相时间是由缺陷诱导的深能级抑制电子- lo -声子散射来解释的。
{"title":"The effect of ion irradiation on dephasing of coherent optical phonons in GaP","authors":"Takuto Ichikawa, Y. Saito, M. Hase","doi":"10.1063/5.0020810","DOIUrl":"https://doi.org/10.1063/5.0020810","url":null,"abstract":"The dephasing of coherent longitudinal optical (LO) phonons in ion-irradiated GaP has been investigated with a femtosecond pump-probe technique based on electro-optic sampling. The dephasing time of the coherent LO phonon is found to be dramatically prolonged by the introduction of a small amount of defects by means of Ga-ion irradiation. The maximum dephasing time observed at room temperature is 9.1 ps at a Ga$^{+}$ ion dose of 10$^{13}$/cm$^{2}$, which is significantly longer than the value of 8.3 ps for GaP before ion irradiation. The longer dephasing time is explained in terms of the suppression of electron-LO-phonon scattering by the presence of defect-induced deep levels.","PeriodicalId":8467,"journal":{"name":"arXiv: Materials Science","volume":"10 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2020-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"89859621","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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