首页 > 最新文献

Condensed Matter Physics最新文献

英文 中文
Merging of Dirac points through uniaxial modulation on an optical lattice 光学晶格上单轴调制狄拉克点的合并
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-03-03 DOI: 10.5488/CMP.26.13503
A. López, B. Montañes, Ernesto Antonio Medina Dagger
We analyze the scenario of modulating the potential strength of bound atoms in an optical honeycomb lattice patterned by an electric field to emulate uniaxial strain. This modulation can be achieved by a combination of the strength of the patterned electric field and gauge vector effects using the Floquet approach. We show that such a modulation allows one to follow through a topological transition between a semi-metal and a band insulator, when two non-equivalent K points merge as a function of the electric field strength. We explicitly compute the wavefunctions for the moving K points and the Chern numbers up to the transition. Anisotropic effective masses and the insulating gap are described close to the semimetal-insulator transition.
我们分析了用电场模拟单轴应变来调制光学蜂窝晶格中束缚原子的电位强度的方案。这种调制可以通过结合图案化电场的强度和使用Floquet方法的规范矢量效应来实现。我们表明,当两个非等效K点作为电场强度的函数合并时,这种调制允许人们在半金属和带绝缘体之间进行拓扑跃迁。我们明确地计算了移动K点的波函数和一直到过渡的陈氏数。各向异性有效质量和绝缘间隙被描述为接近半金属-绝缘体转变。
{"title":"Merging of Dirac points through uniaxial modulation on an optical lattice","authors":"A. López, B. Montañes, Ernesto Antonio Medina Dagger","doi":"10.5488/CMP.26.13503","DOIUrl":"https://doi.org/10.5488/CMP.26.13503","url":null,"abstract":"We analyze the scenario of modulating the potential strength of bound atoms in an optical honeycomb lattice patterned by an electric field to emulate uniaxial strain. This modulation can be achieved by a combination of the strength of the patterned electric field and gauge vector effects using the Floquet approach. We show that such a modulation allows one to follow through a topological transition between a semi-metal and a band insulator, when two non-equivalent K points merge as a function of the electric field strength. We explicitly compute the wavefunctions for the moving K points and the Chern numbers up to the transition. Anisotropic effective masses and the insulating gap are described close to the semimetal-insulator transition.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"73418823","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
Temperature scaling analysis of the 3D disordered Ising model with power-law correlated defects 具有幂律相关缺陷的三维无序Ising模型的温度标度分析
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-03-03 DOI: 10.5488/CMP.26.13201
S. Kazmin, W. Janke
We consider the three-dimensional site-diluted Ising model with power-law correlated defects and study the critical behavior of the second-moment correlation length and the magnetic susceptibility in the high-temperature phase. By comparing, for various defect correlation strengths, the extracted critical exponents ν and γ with the results of our previous finite-size scaling study, we consolidate the exponent estimates.
考虑具有幂律相关缺陷的三维位置稀释Ising模型,研究了高温相中二阶矩相关长度和磁化率的临界行为。通过比较,对于各种缺陷相关强度,提取的临界指数ν和γ与我们之前的有限尺寸缩放研究结果,我们巩固了指数估计。
{"title":"Temperature scaling analysis of the 3D disordered Ising model with power-law correlated defects","authors":"S. Kazmin, W. Janke","doi":"10.5488/CMP.26.13201","DOIUrl":"https://doi.org/10.5488/CMP.26.13201","url":null,"abstract":"We consider the three-dimensional site-diluted Ising model with power-law correlated defects and study the critical behavior of the second-moment correlation length and the magnetic susceptibility in the high-temperature phase. By comparing, for various defect correlation strengths, the extracted critical exponents ν and γ with the results of our previous finite-size scaling study, we consolidate the exponent estimates.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91318666","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
Some speculations about local thermalization of nonequilibrium extended quantum systems 关于非平衡扩展量子系统局部热化的一些推测
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-03-03 DOI: 10.5488/CMP.26.13502
Máximo Coppola, D. Karevski
We discuss the possibility of defining an emergent local temperature in extended quantum many-body systems evolving out of equilibrium. For the most simple case of free-fermionic systems, we give an explicit formula for the effective temperature in the case of, not necessarily unitary, Gaussian preserving dynamics. In this framework, we consider the hopping fermions on a one-dimensional lattice submitted to randomly distributed projective measurements of the local occupation numbers. We show from the average over many quantum trajectories that the effective temperature relaxes exponentially towards infinity.
我们讨论了在演化出平衡态的扩展量子多体系统中定义突现局部温度的可能性。对于自由费米子系统的最简单的情况,我们给出了有效温度的显式公式,不一定是单一的,高斯保持动力学。在这个框架中,我们考虑了一维晶格上的跳跃费米子,并将其提交给随机分布的局部职业数的投影测量。我们从许多量子轨迹的平均值表明,有效温度以指数方式向无穷大方向松弛。
{"title":"Some speculations about local thermalization of nonequilibrium extended quantum systems","authors":"Máximo Coppola, D. Karevski","doi":"10.5488/CMP.26.13502","DOIUrl":"https://doi.org/10.5488/CMP.26.13502","url":null,"abstract":"We discuss the possibility of defining an emergent local temperature in extended quantum many-body systems evolving out of equilibrium. For the most simple case of free-fermionic systems, we give an explicit formula for the effective temperature in the case of, not necessarily unitary, Gaussian preserving dynamics. In this framework, we consider the hopping fermions on a one-dimensional lattice submitted to randomly distributed projective measurements of the local occupation numbers. We show from the average over many quantum trajectories that the effective temperature relaxes exponentially towards infinity.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"81910973","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: 1
Impact of the p-cubic Dresselhaus term on the spin Hall effect p立方Dresselhaus项对自旋霍尔效应的影响
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-03-03 DOI: 10.5488/CMP.26.13504
E. Santana-Suárez, F. Mireles
It is well known that the Dresselhaus spin-orbit coupling (SOC) in semiconductor two dimensional electron gases (2DEGs) possesses both linear and cubic in momentum contributions. Nevertheless, the latter is usually neglected in most theoretical studies. However, recent Kerr rotation experiments have revealed a significant enhancement of the cubic Dresselhaus interaction by increasing the drift velocities in 2DEGs hosted in GaAs quantum wells. Here, we present a study of the optical spin Hall conductivity in 2DEGs under the simultaneous presence of Rashba and (linear plus cubic) Dresselhaus SOC. The work was done within the Kubo formalism in linear response. We show that the coexistence of the Rashba and cubic Dresselhaus SOC in 2DEGs promotes a strong anisotropy of the band spin splitting which in turn leads to a very characteristic frequency dependence of the spin Hall conductivity. We find that the spin Hall conductivity response could be very sensible to sizeable cubic-Dresselhaus coupling strength. This may be of relevance for the optical control of spin currents in 2DEGs with non-negligible cubic-Dresselhaus SOC.
众所周知,半导体二维电子气体(2DEGs)中的Dresselhaus自旋轨道耦合(SOC)具有线性和立方动量贡献。然而,在大多数理论研究中,后者通常被忽视。然而,最近的Kerr旋转实验表明,通过增加GaAs量子阱中2deg的漂移速度,可以显著增强立方Dresselhaus相互作用。在这里,我们研究了在Rashba和(线性加立方)Dresselhaus SOC同时存在下的2deg光自旋霍尔电导率。这项工作是在久保的线性响应形式下完成的。我们发现Rashba和立方Dresselhaus SOC在2DEGs中的共存促进了带自旋分裂的强各向异性,从而导致自旋霍尔电导率具有非常特征的频率依赖性。我们发现自旋霍尔电导率响应对相当大的立方- dresselhaus耦合强度非常敏感。这可能与具有不可忽略的立方- dresselhaus SOC的2DEGs自旋电流的光学控制有关。
{"title":"Impact of the p-cubic Dresselhaus term on the spin Hall effect","authors":"E. Santana-Suárez, F. Mireles","doi":"10.5488/CMP.26.13504","DOIUrl":"https://doi.org/10.5488/CMP.26.13504","url":null,"abstract":"It is well known that the Dresselhaus spin-orbit coupling (SOC) in semiconductor two dimensional electron gases (2DEGs) possesses both linear and cubic in momentum contributions. Nevertheless, the latter is usually neglected in most theoretical studies. However, recent Kerr rotation experiments have revealed a significant enhancement of the cubic Dresselhaus interaction by increasing the drift velocities in 2DEGs hosted in GaAs quantum wells. Here, we present a study of the optical spin Hall conductivity in 2DEGs under the simultaneous presence of Rashba and (linear plus cubic) Dresselhaus SOC. The work was done within the Kubo formalism in linear response. We show that the coexistence of the Rashba and cubic Dresselhaus SOC in 2DEGs promotes a strong anisotropy of the band spin splitting which in turn leads to a very characteristic frequency dependence of the spin Hall conductivity. We find that the spin Hall conductivity response could be very sensible to sizeable cubic-Dresselhaus coupling strength. This may be of relevance for the optical control of spin currents in 2DEGs with non-negligible cubic-Dresselhaus SOC.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"83462040","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 of Kekulé distortions and laser fields in graphene 石墨烯中kekul<s:1>畸变与激光场的相互作用
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-03-03 DOI: 10.5488/CMP.26.13505
A. López, F. Mireles
We study the interplay between a Kekulé patterned distortion in monolayer graphene and a monochromatic laser irradiation, focusing in the long wavelength approximation of its Landau level structure. Exploiting the symmetries of the system, we calculate in the static regime an exact analytical solution for the energy spectrum and its eigenstates, which in turn allows us to find close expressions for the polarizations in the valley and pseudospin degrees of freedom. We find that due to the valley-momentum coupling, the valley polarization exhibits a distinct magnetic response for the two K-valley components. Owing to that, the introduction of the radiation field mixes the Landau levels, and it is shown that by tuning the system to resonance leads to a larger valley-polarization response as compared to the non-resonant scenario.
我们研究了单层石墨烯中kekul图案畸变与单色激光照射之间的相互作用,聚焦于其朗道能级结构的长波近似。利用系统的对称性,我们在静态状态下计算了能谱及其本征态的精确解析解,从而使我们能够找到谷和伪自旋自由度中极化的接近表达式。我们发现,由于谷动量耦合,谷极化对两个k -谷分量表现出明显的磁响应。因此,辐射场的引入混合了朗道能级,结果表明,与非共振情况相比,将系统调谐为共振会导致更大的谷偏振响应。
{"title":"Interplay of Kekulé distortions and laser fields in graphene","authors":"A. López, F. Mireles","doi":"10.5488/CMP.26.13505","DOIUrl":"https://doi.org/10.5488/CMP.26.13505","url":null,"abstract":"We study the interplay between a Kekulé patterned distortion in monolayer graphene and a monochromatic laser irradiation, focusing in the long wavelength approximation of its Landau level structure. Exploiting the symmetries of the system, we calculate in the static regime an exact analytical solution for the energy spectrum and its eigenstates, which in turn allows us to find close expressions for the polarizations in the valley and pseudospin degrees of freedom. We find that due to the valley-momentum coupling, the valley polarization exhibits a distinct magnetic response for the two K-valley components. Owing to that, the introduction of the radiation field mixes the Landau levels, and it is shown that by tuning the system to resonance leads to a larger valley-polarization response as compared to the non-resonant scenario.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"87036445","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
An Abelian Higgs model for disclinations in nematics 向列数学中偏差的阿贝尔希格斯模型
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-03-03 DOI: 10.5488/CMP.26.13506
A. de Pádua Santos, F. Moraes, F. Santos, S. Fumeron
Topological defects in elastic media may be described by a geometric field akin to three-dimensional gravity. From this point of view, disclinations are line defects of zero width corresponding to a singularity of the curvature in an otherwise flat background. On the other hand, in two dimensions, the Frank free energy of a nematic liquid crystal may be interpreted as an Abelian Higgs Lagrangian. In this work, we construct an Abelian Higgs model coupled to ``gravity'' for the nematic phase, with the perspective of finding more realistic disclinations. That is, a cylindrically symmetric line defect of finite radius, invariant under translations along its axis. Numerical analysis of the equations of motion indeed yield a +1 winding number ``thick'' disclination. The defect is described jointly by the gauge and the Higgs fields, that compose the director field, and the background geometry. Away from the defect, the geometry is conical, associated to a dihedral deficit angle. The gauge field, confined to the defect, gives a structure to the disclination while the Higgs field, outside, represents the nematic order.
弹性介质中的拓扑缺陷可以用类似于三维重力的几何场来描述。从这个角度来看,偏差是零宽度的线缺陷,对应于平坦背景中曲率的奇点。另一方面,在二维中,向列液晶的弗兰克自由能可以解释为阿贝尔希格斯拉格朗日。在这项工作中,我们为向列相构建了一个与“重力”耦合的阿贝尔希格斯模型,以期找到更现实的偏差。也就是说,一个有限半径的圆柱对称线缺陷,在沿其轴的平移下不变。对运动方程的数值分析确实产生了+1圈数“厚”的偏差。该缺陷由规范场和希格斯场(构成引导场)以及背景几何结构共同描述。远离缺陷,几何形状是圆锥形的,与二面体缺陷角有关。限制在缺陷内的规范场给出了色差的结构,而在缺陷外的希格斯场则代表了向列序。
{"title":"An Abelian Higgs model for disclinations in nematics","authors":"A. de Pádua Santos, F. Moraes, F. Santos, S. Fumeron","doi":"10.5488/CMP.26.13506","DOIUrl":"https://doi.org/10.5488/CMP.26.13506","url":null,"abstract":"Topological defects in elastic media may be described by a geometric field akin to three-dimensional gravity. From this point of view, disclinations are line defects of zero width corresponding to a singularity of the curvature in an otherwise flat background. On the other hand, in two dimensions, the Frank free energy of a nematic liquid crystal may be interpreted as an Abelian Higgs Lagrangian. In this work, we construct an Abelian Higgs model coupled to ``gravity'' for the nematic phase, with the perspective of finding more realistic disclinations. That is, a cylindrically symmetric line defect of finite radius, invariant under translations along its axis. Numerical analysis of the equations of motion indeed yield a +1 winding number ``thick'' disclination. The defect is described jointly by the gauge and the Higgs fields, that compose the director field, and the background geometry. Away from the defect, the geometry is conical, associated to a dihedral deficit angle. The gauge field, confined to the defect, gives a structure to the disclination while the Higgs field, outside, represents the nematic order.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88852232","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
Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH2PO4 KH2PO4的振动、结构和铁电性质的壳层模型和第一性原理计算
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-01-04 DOI: 10.5488/CMP.25.43709
R. Menchón, F. Torresi, J. Lasave, S. Koval
We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM is comprehensively tested by comparing results of structural, vibrational and ferroelectric properties with AI and experimental data. The relaxed structural parameters are in very good agreement with the AI results and the available experimental data. The Γ-point phonons and the total phonon densities of states (DOSs) in the ferroelectric and paraelectric phases calculated with the developed SM are in good overall agreement with the corresponding AI and experimental data. We also compute the effective Debye temperature as a function of T which shows good accordance with the corresponding AI and experimental results. Classical molecular dynamics (MD) simulations obtained with the developed SM show a FE-PE phase transition at ≈ 360 K in remarkable agreement with ab initio MD calculations.
我们开发了磷酸二氢钾(KDP)的壳层模型(SM),该模型适合从头算(AI)结果,包括非局部范德华校正。通过将结构、振动和铁电性能结果与人工智能和实验数据进行比较,对SM进行了全面测试。松弛的结构参数与人工智能计算结果和现有的实验数据吻合得很好。利用所开发的SM计算的铁电相和准电相的Γ-point声子和态的总声子密度(DOSs)与相应的人工智能和实验数据总体上吻合较好。我们还计算了有效德拜温度作为T的函数,与相应的人工智能和实验结果吻合较好。用所开发的SM进行的经典分子动力学(MD)模拟表明,在≈360 K时FE-PE相变与从头算MD计算结果非常吻合。
{"title":"Shell-model and first-principles calculations of vibrational, structural and ferroelectric properties of KH2PO4","authors":"R. Menchón, F. Torresi, J. Lasave, S. Koval","doi":"10.5488/CMP.25.43709","DOIUrl":"https://doi.org/10.5488/CMP.25.43709","url":null,"abstract":"We develop a shell model (SM) for potassium dihydrogen phosphate (KDP) which is fitted to ab initio (AI) results that include nonlocal van der Waals corrections. The SM is comprehensively tested by comparing results of structural, vibrational and ferroelectric properties with AI and experimental data. The relaxed structural parameters are in very good agreement with the AI results and the available experimental data. The Γ-point phonons and the total phonon densities of states (DOSs) in the ferroelectric and paraelectric phases calculated with the developed SM are in good overall agreement with the corresponding AI and experimental data. We also compute the effective Debye temperature as a function of T which shows good accordance with the corresponding AI and experimental results. Classical molecular dynamics (MD) simulations obtained with the developed SM show a FE-PE phase transition at ≈ 360 K in remarkable agreement with ab initio MD calculations.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"75909524","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
Slow and fast relaxation times of quantum lattice model with local multi-well potentials: phenomenological dynamics for Sn2P2S6 ferroelectric crystals 局域多阱势量子晶格模型的慢速和快速弛豫时间:Sn2P2S6铁电晶体的现象学动力学
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-01-04 DOI: 10.5488/CMP.25.43707
R. Erdem, S. Özüm, N. Güçlü
As a continuation of the previously published work [Velychko O. V., Stasyuk I. V., Phase Transitions, 2019, 92, 420], a phenomenological framework for the relaxation dynamics of quantum lattice model with multi-well potentials is given in the case of deformed Sn2P2S6 ferroelectric lattice. The framework is based on the combination of statistical equilibrium theory and irreversible thermodynamics. In order to study these dynamics in a connected way we assume that the dipole ordering or polarization (η) and volume deformation (u) can be treated as fluxes and forces in the sense of Onsager theory. From the linear relations between the forces and fluxes, the rate equations are derived and characterized by two relaxation times (τS , τF) which describe the irreversible process near the equilibrium states. The behaviors of τS and τF in the vicinity of ferroelectric phase transitions are studied.
作为先前发表的工作的延续[Velychko O. V., Stasyuk I. V., Phase Transitions, 2019, 92,420],给出了Sn2P2S6铁电晶格变形情况下具有多阱势的量子晶格模型弛化动力学的现象学框架。该框架是基于统计平衡理论和不可逆热力学的结合。为了以一种联系的方式研究这些动力学,我们假设偶极有序或极化(η)和体积变形(u)可以在Onsager理论的意义上被视为通量和力。从力与通量的线性关系出发,导出了速率方程,并用两个松弛时间(τS, τF)来描述接近平衡状态的不可逆过程。研究了铁电相变附近τS和τF的行为。
{"title":"Slow and fast relaxation times of quantum lattice model with local multi-well potentials: phenomenological dynamics for Sn2P2S6 ferroelectric crystals","authors":"R. Erdem, S. Özüm, N. Güçlü","doi":"10.5488/CMP.25.43707","DOIUrl":"https://doi.org/10.5488/CMP.25.43707","url":null,"abstract":"As a continuation of the previously published work [Velychko O. V., Stasyuk I. V., Phase Transitions, 2019, 92, 420], a phenomenological framework for the relaxation dynamics of quantum lattice model with multi-well potentials is given in the case of deformed Sn2P2S6 ferroelectric lattice. The framework is based on the combination of statistical equilibrium theory and irreversible thermodynamics. In order to study these dynamics in a connected way we assume that the dipole ordering or polarization (η) and volume deformation (u) can be treated as fluxes and forces in the sense of Onsager theory. From the linear relations between the forces and fluxes, the rate equations are derived and characterized by two relaxation times (τS , τF) which describe the irreversible process near the equilibrium states. The behaviors of τS and τF in the vicinity of ferroelectric phase transitions are studied.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88810682","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
Path integral Monte Carlo simulations of the geometrical effects in KDP crystals KDP晶体几何效应的路径积分蒙特卡罗模拟
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-01-04 DOI: 10.5488/CMP.25.43708
F. Torresi, J. Lasave, S. Koval
Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration with a general three-site model based on a back-to-back double Morse potential plus a Morse potential between oxygens, fitted to explain different general features for a wide set of H-bonded compounds. Our model results show the Ubbelohde or geometrical effect (GE), i.e., the expansion of the H-bond with deuteration, in agreement to what is observed in H-bonded ferroelectrics with short H-bonds. Moreover, adjusting the potential parameters to ab initio results, we have developed a 1D model which considers the bilinear proton-proton interaction in mean-field to study nuclear quantum effects that give rise to the GE in KDP crystals. PIMC simulations reveal that protons tunnel more efficiently than deuterons along the 1D chain, giving rise to a strong attraction center that pulls the oxygens together. This mechanism, which is based on the correlation between tunneling and geometrial modifications of the H-bonds, leads to a strong GE in the ordered phase of the chain at low temperature which is in good agreement with the experimental data.
为了揭示氢键铁电体中同位素效应背后的物理原理,采用了路径积分蒙特卡罗(PIMC)模拟方法。首先,我们研究了氘化引起的氢键几何效应,采用了一个基于连续双摩尔斯电势和氧之间的摩尔斯电势的通用三位点模型,该模型适用于解释广泛的氢键化合物的不同一般特征。我们的模型结果显示了ubbelode或几何效应(GE),即氢键与氘化的膨胀,与在具有短氢键的氢键铁电体中观察到的一致。此外,我们将势参数调整为从头计算结果,建立了一个考虑平均场双线性质子-质子相互作用的一维模型,以研究导致KDP晶体中GE的核量子效应。PIMC模拟显示,质子在一维链上的隧道比氘核更有效,产生了一个强大的吸引中心,将氧聚集在一起。这一机制是基于氢键的隧道效应和几何修饰之间的关系,在低温下导致链的有序相有很强的GE,这与实验数据吻合得很好。
{"title":"Path integral Monte Carlo simulations of the geometrical effects in KDP crystals","authors":"F. Torresi, J. Lasave, S. Koval","doi":"10.5488/CMP.25.43708","DOIUrl":"https://doi.org/10.5488/CMP.25.43708","url":null,"abstract":"Path integral Monte Carlo (PIMC) simulations with very simple models were used in order to unveil the physics behind the isotope effects in H-bonded ferroelectrics. First, we studied geometrical effects in the H-bonds caused by deuteration with a general three-site model based on a back-to-back double Morse potential plus a Morse potential between oxygens, fitted to explain different general features for a wide set of H-bonded compounds. Our model results show the Ubbelohde or geometrical effect (GE), i.e., the expansion of the H-bond with deuteration, in agreement to what is observed in H-bonded ferroelectrics with short H-bonds. Moreover, adjusting the potential parameters to ab initio results, we have developed a 1D model which considers the bilinear proton-proton interaction in mean-field to study nuclear quantum effects that give rise to the GE in KDP crystals. PIMC simulations reveal that protons tunnel more efficiently than deuterons along the 1D chain, giving rise to a strong attraction center that pulls the oxygens together. This mechanism, which is based on the correlation between tunneling and geometrial modifications of the H-bonds, leads to a strong GE in the ordered phase of the chain at low temperature which is in good agreement with the experimental data.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88681858","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
Temperature dependence of dielectric permittivity in incommensurately modulated phase of ammonium fluoroberyllate 氟酰基酸铵非共调相介电常数的温度依赖性
IF 0.6 4区 物理与天体物理 Q3 Physics and Astronomy Pub Date : 2023-01-04 DOI: 10.5488/CMP.25.43704
B. Horon, O. Kushnir, P. Shchepanskyi, V. Stadnyk
We study the temperature dependence of dielectric permittivity along the polar axis for ferroelectric ammonium fluoroberyllate (AFB) crystal in the vicinity of its phase transition points. The experimental data within incommensurately modulated phase of AFB is compared with the predictions of phenomenological models known from the literature: the Curie-Weiss (CW) law, the generalized Curie-Weiss (GCW) law, and the models by Levanyuk and Sannikov (LS) and by Prelovšek, Levstik and Filipič (PLF) suggested for improper ferroelectrics. It is shown that the LS approach describes the temperature behavior of the dielectric permittivity for the AFB crystal better than the CW, GWC and PLF models. The main physical reasons of this situation are elucidated.
本文研究了铁电氟酰基酸铵晶体在其相变点附近沿极轴的介电常数的温度依赖性。将AFB非相干调制相位的实验数据与文献中已知的现象学模型的预测进行了比较:居里-魏斯(CW)定律,广义居里-魏斯(GCW)定律,Levanyuk和Sannikov (LS)的模型以及Prelovšek, Levstik和filipiev (PLF)提出的非适当铁电性模型。结果表明,LS方法比CW、GWC和PLF模型更好地描述了AFB晶体介电常数的温度行为。阐明了造成这种情况的主要物理原因。
{"title":"Temperature dependence of dielectric permittivity in incommensurately modulated phase of ammonium fluoroberyllate","authors":"B. Horon, O. Kushnir, P. Shchepanskyi, V. Stadnyk","doi":"10.5488/CMP.25.43704","DOIUrl":"https://doi.org/10.5488/CMP.25.43704","url":null,"abstract":"We study the temperature dependence of dielectric permittivity along the polar axis for ferroelectric ammonium fluoroberyllate (AFB) crystal in the vicinity of its phase transition points. The experimental data within incommensurately modulated phase of AFB is compared with the predictions of phenomenological models known from the literature: the Curie-Weiss (CW) law, the generalized Curie-Weiss (GCW) law, and the models by Levanyuk and Sannikov (LS) and by Prelovšek, Levstik and Filipič (PLF) suggested for improper ferroelectrics. It is shown that the LS approach describes the temperature behavior of the dielectric permittivity for the AFB crystal better than the CW, GWC and PLF models. The main physical reasons of this situation are elucidated.","PeriodicalId":10528,"journal":{"name":"Condensed Matter Physics","volume":null,"pages":null},"PeriodicalIF":0.6,"publicationDate":"2023-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"91276378","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: 2
期刊
Condensed Matter Physics
全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.
×
引用
GB/T 7714-2015
复制
MLA
复制
APA
复制
导出至
BibTeX EndNote RefMan NoteFirst NoteExpress
×
0
微信
客服QQ
Book学术公众号 扫码关注我们
反馈
×
意见反馈
请填写您的意见或建议
请填写您的手机或邮箱
×
提示
您的信息不完整,为了账户安全,请先补充。
现在去补充
×
提示
您因"违规操作"
具体请查看互助需知
我知道了
×
提示
现在去查看 取消
×
提示
确定
Book学术官方微信
Book学术文献互助
Book学术文献互助群
群 号:481959085
Book学术
文献互助 智能选刊 最新文献 互助须知 联系我们:info@booksci.cn
Book学术提供免费学术资源搜索服务,方便国内外学者检索中英文文献。致力于提供最便捷和优质的服务体验。
Copyright © 2023 Book学术 All rights reserved.
ghs 京公网安备 11010802042870号 京ICP备2023020795号-1