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Thermoelectric Power Factor Under Strain-Induced Band-Alignment in the Half-Heuslers NbCoSn and TiCoSb 半heuslers NbCoSn和TiCoSb中应变诱导带对准的热电功率因数
Pub Date : 2020-11-06 DOI: 10.1007/978-3-030-37790-8_10
C. Kumarasinghe, N. Neophytou
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引用次数: 2
Terahertz radiation of jerk photocurrent 脉冲光电流的太赫兹辐射
Pub Date : 2020-11-06 DOI: 10.1103/physrevb.102.195410
B. Mendoza, Benjamin M. Fregoso
We compute the jerk current tensor of GaAs, Si, and ferroelectric single-layer GeS, GeSe, SnS, and SnSe. We find peak values of the order of $10^{14}$ mA/V$^3$s$^2$ in GaAs and Si within the visible energy spectrum and an order of magnitude larger in single-layer GeS, GeSe, SnSe and SnS. We show that the detailed knowledge of this tensor and its large value in single-layer GeS, GeSe, SnSe and SnS make it possible to predict the magnitude and angle of rotation of polarization of intense terahertz pulses generated in photoconductive switches and point to alternative functionalities of these devices.
我们计算了GaAs, Si和铁电单层GeS, GeSe, SnS和SnSe的激振电流张量。我们发现,在可见能谱内,GaAs和Si的峰值为$10^{14}$ mA/V$^3$s$^2$,而单层GeS、GeSe、SnSe和SnS的峰值要大一个数量级。我们表明,该张量的详细知识及其在单层GeS, GeSe, SnSe和SnS中的大值使得可以预测光导开关中产生的强太赫兹脉冲的极化幅度和旋转角度,并指出这些器件的替代功能。
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引用次数: 0
Split Ga vacancies and the unusually strong anisotropy of positron annihilation spectra in β−Ga2O3 β−Ga2O3中Ga空位的分裂和正电子湮灭谱的异常强的各向异性
Pub Date : 2020-11-04 DOI: 10.1103/physrevb.102.195207
A. Karjalainen, V. Prozheeva, K. Simula, I. Makkonen, V. Callewaert, J. Varley, F. Tuomisto
We report a systematic first principles study on positron annihilation parameters in the $beta$-Ga$_2$O$_3$ lattice and Ga mono-vacancy defects complemented with orientation-dependent experiments of the Doppler broadening of the positron-electron annihilation. We find that both the $beta$-Ga$_2$O$_3$ lattice and the considered defects exhibit unusually strong anisotropy in their Doppler broadening signals. This anisotropy is associated with low symmetry of the $beta$-Ga$_2$O$_3$ crystal structure that leads to unusual kind of one-dimensional confinement of positrons even in the delocalized state in the lattice. In particular, the split Ga vacancies recently observed by scanning transmission electron microscopy produce unusually anisotropic positron annihilation signals. We show that in experiments, the positron annihilation signals in $beta$-Ga$_2$O$_3$ samples seem to be often dominated by split Ga vacancies.
本文报道了$beta$-Ga$_2$O$_3$晶格和Ga单空位缺陷中正电子湮灭参数的系统第一性原理研究,并辅以正电子湮灭多普勒展宽的方向相关实验。我们发现$beta$-Ga$_2$O$_3$晶格和所考虑的缺陷在其多普勒展宽信号中表现出异常强的各向异性。这种各向异性与$beta$-Ga$_2$O$_3$晶体结构的低对称性有关,这导致正电子即使在晶格中的离域状态下也会受到不寻常的一维限制。特别是,最近通过扫描透射电子显微镜观察到的分裂镓空位产生了不同寻常的各向异性正电子湮灭信号。在实验中,我们发现$beta$-Ga$_2$O$_3$样品中的正电子湮灭信号似乎经常以分裂的Ga空位为主。
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引用次数: 20
All-electron periodic G0W0 implementation with numerical atomic orbital basis functions: Algorithm and benchmarks 具有数值原子轨道基函数的全电子周期G0W0实现:算法和基准
Pub Date : 2020-11-03 DOI: 10.1103/PHYSREVMATERIALS.5.013807
X. Ren, F. Merz, Hong Jiang, Yi Yao, M. Rampp, H. Lederer, V. Blum, M. Scheffler
We present an all-electron, periodic {GnWn} implementation within the numerical atomic orbital (NAO) basis framework. A localized variant of the resolution-of-the-identity (RI) approximation is employed to significantly reduce the computational cost of evaluating and storing the two-electron Coulomb repulsion integrals. We demonstrate that the error arising from localized RI approximation can be reduced to an insignificant level by enhancing the set of auxiliary basis functions, used to expand the products of two single-particle NAOs. An efficient algorithm is introduced to deal with the Coulomb singularity in the Brillouin zone sampling that is suitable for the NAO framework. We perform systematic convergence tests and identify a set of computational parameters, which can serve as the default choice for most practical purposes. Benchmark calculations are carried out for a set of prototypical semiconductors and insulators, and compared to independent reference values obtained from an independent $G_0W_0$ implementation based on linearized augmented plane waves (LAPW) plus high-energy localized orbitals (HLOs) basis set, as well as experimental results. With a moderate (FHI-aims textit{tier} 2) NAO basis set, our $G_0W_0$ calculations produce band gaps that typically lie in between the standard LAPW and the LAPW+HLO results. Complementing textit{tier} 2 with highly localized Slater-type orbitals (STOs), we find that the obtained band gaps show an overall convergence towards the LAPW+HLO results. The algorithms and techniques developed in this work pave the way for efficient implementations of correlated methods within the NAO framework.
我们提出了一个全电子,周期{GnWn}实现在数值原子轨道(NAO)的基础框架。采用了一种局域化的单位分辨率(RI)近似,大大降低了计算和存储两电子库仑排斥积分的计算成本。我们证明,通过增强用于扩展两个单粒子nao积的辅助基函数集,可以将局域化RI近似引起的误差降低到微不足道的水平。介绍了一种适用于NAO框架的有效的布里渊区采样库仑奇点处理算法。我们进行了系统的收敛测试,并确定了一组计算参数,这些参数可以作为大多数实际目的的默认选择。对一组原型半导体和绝缘体进行了基准计算,并与基于线性化增广平面波(LAPW) +高能局域轨道(HLOs)基集的独立$G_0W_0$实现获得的独立参考值以及实验结果进行了比较。使用中等(FHI-aims textit{tier} 2) NAO基础集,我们的$G_0W_0$计算产生的带隙通常位于标准LAPW和LAPW+HLO结果之间。用高度局域化的slater型轨道(STOs)补充textit{第2层},我们发现得到的带隙总体上收敛于LAPW+HLO的结果。在这项工作中开发的算法和技术为在NAO框架内有效实现相关方法铺平了道路。
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引用次数: 19
Simultaneous three-axis torque measurements of micromagnetism 微磁同步三轴转矩测量
Pub Date : 2020-11-03 DOI: 10.1063/9.0000106
K. R. Fast, J. Thibault, V. Sauer, M. Dunsmore, A. Kav, J. Losby, Z. Diao, E. Luber, M. Belov, M. R. Freeman
Measurements of magnetic torque are most commonly preformed about a single axis or component of torque. Such measurements are very useful for hysteresis measurements of thin film structures in particular, where high shape anisotropy yields a near-proportionality of in-plane magnetic moment and the magnetic torque along the perpendicular in-plane axis. A technique to measure the full magnetic torque vector (three orthogonal torque components) on micro- and nano-scale magnetic materials is introduced. The method is demonstrated using a modified, single-paddle silicon-on-insulator resonant torque sensor. The mechanical compliances to all three orthogonal torque components are maximized by clamping the sensor at a single point. Mechanically-resonant AC torques are driven by an RF field containing a frequency component for each fundamental torsional mode of the device, and the resulting displacements read out through optical position-sensitive detection. The measurements are compared with micromagnetic simulations of the mechanical torque to augment the interpretation of the signals. As an application example, simultaneous observations of hysteresis in the net magnetization along with the field-dependent in-plane anisotropy is highly beneficial for studies of exchange bias.
磁转矩的测量通常是在单轴或转矩分量上进行的。这种测量对于薄膜结构的迟滞测量非常有用,特别是在高形状各向异性产生平面内磁矩和沿垂直平面内轴的磁转矩接近成比例的情况下。介绍了一种测量微纳米级磁性材料的全磁转矩矢量(三个正交转矩分量)的方法。使用改进的单桨绝缘体上硅谐振扭矩传感器对该方法进行了验证。所有三个正交扭矩组件的机械顺应性通过夹紧传感器在一个点上最大化。机械谐振交流扭矩由射频场驱动,射频场包含器件的每个基本扭转模式的频率分量,并通过光学位置敏感检测读出由此产生的位移。测量结果与微磁模拟的机械扭矩进行了比较,以增强对信号的解释。作为一个应用实例,同时观测净磁化的磁滞和场相关的面内各向异性对交换偏置的研究非常有益。
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引用次数: 1
Ultrafast Control of Material Optical Properties via the Infrared Resonant Raman Effect 红外共振拉曼效应对材料光学特性的超快控制
Pub Date : 2020-11-03 DOI: 10.1103/PhysRevX.11.021067
G. Khalsa, N. Benedek, J. Moses
The Raman effect -- inelastic scattering of light by lattice vibrations (phonons) -- is one of the workhorses in optical physics and a ubiquitous tool for characterization of crystalline materials. In the typical experimental frequency range, the Raman effect is dominated by changes to electronic dipoles by Raman-active phonons, but when light is tuned into the mid- and far-infrared, the Raman effect is rich with potential physical pathways due to the presence of additional material dipoles through the lattice. Here we derive symmetry relations and complete expressions for the optical susceptibility including all electronic and lattice mediated pathways for the Raman effect using a perturbative approach. We show that in insulating materials, when light is tuned to resonantly excite infrared active phonons, the Raman effect may be dominated by direct changes to the lattice polarizability induced by Raman-active phonons, a mechanism distinct from the recently investigated ionic Raman scattering. Using first-principles techniques we show that, in an archetypal insulating perovskite SrTiO$_3$, this infrared-resonant Raman effect can induce optical symmetry breaking and giant shifts to the refractive index which are tailored by the incident light polarization and infrared active phonon excited. Additionally, the nonlinear polarization pathway responsible for the infrared-resonant Raman effect contributes to the quasistatic control of crystalline structure that has been the focus of recent nonlinear phononics studies.
拉曼效应——由晶格振动(声子)引起的光的非弹性散射——是光学物理学中的主力军之一,也是表征晶体材料的普遍工具。在典型的实验频率范围内,拉曼效应主要由拉曼主动声子对电子偶极子的变化所主导,但当光被调谐到中、远红外时,由于晶格中存在额外的物质偶极子,拉曼效应具有丰富的潜在物理途径。本文用微扰方法推导了包括拉曼效应所有电子和晶格介导途径在内的光磁化率的对称关系和完备表达式。我们表明,在绝缘材料中,当光被调谐到共振激发红外有源声子时,拉曼效应可能是由拉曼有源声子引起的晶格极化率的直接变化所主导的,这一机制与最近研究的离子拉曼散射不同。利用第一线原理技术,我们证明了在一个原型的绝缘钙钛矿SrTiO$_3$中,这种红外共振拉曼效应可以引起光学对称性破断和折射率的巨大位移,这是由入射光偏振和红外有源声子激发所决定的。此外,负责红外共振拉曼效应的非线性极化途径有助于晶体结构的准静态控制,这是最近非线性声学研究的重点。
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引用次数: 9
An attempt to simulate laser-induced all-optical spin switching in a crystalline ferrimagnet 在晶体铁磁体中模拟激光诱导的全光自旋开关的尝试
Pub Date : 2020-11-03 DOI: 10.1063/9.0000003
G. P. Zhang, R. Meadows, A. Tamayo, Y. Bai, T. George
Interest in all-optical spin switching (AOS) is growing rapidly. The recent discovery of AOS in Mn$_2$RuGa provides a much needed clean case of crystalline ferrimagnets for theoretical simulations. Here, we attempt to simulate it using the state-of-the-art first-principles method combined with the Heisenberg exchange model. We first compute the spin moments at two inequivalent manganese sites and then feed them into our model Hamiltonian. We employ an ultrafast laser pulse to switch the spins. We find that there is a similar optimal laser field amplitude to switch spins. However, we find that the exchange interaction has a significant effect on the system switchability. Weakening the exchange interaction could make the system unswitchable. This provides a crucial insight into the switching mechanism in ferrimagnets.
对全光自旋开关(AOS)的兴趣正在迅速增长。最近在Mn$_2$RuGa中发现的AOS为理论模拟提供了急需的晶体铁磁体的干净案例。在这里,我们尝试用最先进的第一性原理方法结合海森堡交换模型来模拟它。我们首先计算两个不相等锰位点的自旋矩,然后将它们输入到我们的模型哈密顿量中。我们使用超快激光脉冲来切换自旋。我们发现有一个相似的最佳激光场振幅来切换自旋。然而,我们发现交换交互对系统的可切换性有显著的影响。削弱交换交互可能使系统不可切换。这为铁磁体的开关机制提供了重要的见解。
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引用次数: 4
Bi2Se3 thin films heteroepitaxially grown on α−RuCl3 在α−RuCl3上异质外延生长Bi2Se3薄膜
Pub Date : 2020-10-30 DOI: 10.1103/physrevmaterials.4.113404
J. Park, J. Jo, J. Sears, Young-June Kim, Miyoung Kim, P. Kim, G. Yi
Combining various two-dimensional materials into novel van der Waals (vdW) heterostructures has been shown to lead to new emergent quantum systems. A novel heterostructure composed of a vdW topological insulator (TI) such as Bi$_{2}$Se$_{3}$ with a quantum spin liquid (QSL) such as $alpha$-RuCl$_{3}$ is of great interest for the potential for the chiral Dirac electrons in the TI surface states to interact strongly with the fractionalized fermionic spin excitations in the QSL. We report the heteroepitaxial growth of Bi$_{2}$Se$_{3}$ thin films on $alpha$-RuCl$_{3}$ as well as the characterization of their structural and electrical properties. Bi$_{2}$Se$_{3}$ thin films with an atomically smooth and uniform surface are grown by molecular beam epitaxy. The heterostructure exhibits a preferential epitaxial relationship corresponding to $(5 times 5)-$Bi$_{2}$Se$_{3}/(2sqrt{3} times 2sqrt{3})R30deg-alpha$-RuCl$_{3}$ commensurate supercells with a periodicity of 1.2 nm. The formation of the superlattice despite a lattice mismatch as large as 60% is attributed to the van der Waals heteroepitaxy. Magnetotransport measurements as a function of temperature show Bi$_{2}$Se$_{3}$ films grown on $alpha$-RuCl$_{3}$ are heavily $n$-doped, $n_{e}$ ~10$^{14}$ cm$^{-2}$, with mobility $mu$ ~450 cm$^{2}$ V$^{-1}$ s$^{-1}$ at low temperatures.
将各种二维材料组合成新颖的范德华异质结构(vdW)已被证明可以产生新的涌现量子系统。由vdW拓扑绝缘体(TI)如Bi $_{2}$ Se $_{3}$与量子自旋液体(QSL)如$alpha$ -RuCl $_{3}$组成的新型异质结构对TI表面态中的手性狄拉克电子与QSL中分数化费米子自旋激发强烈相互作用的潜力非常感兴趣。我们报道了Bi $_{2}$ Se $_{3}$薄膜在$alpha$ -RuCl $_{3}$上的异质外延生长,以及其结构和电学性能的表征。采用分子束外延技术制备了具有原子光滑均匀表面的Bi $_{2}$ Se $_{3}$薄膜。异质结构表现出优先外延关系,对应于$(5 times 5)-$ Bi $_{2}$ Se $_{3}/(2sqrt{3} times 2sqrt{3})R30deg-alpha$ -RuCl $_{3}$相称的超细胞,周期为1.2 nm。尽管晶格失配高达60,但仍能形成超晶格% is attributed to the van der Waals heteroepitaxy. Magnetotransport measurements as a function of temperature show Bi$_{2}$Se$_{3}$ films grown on $alpha$-RuCl$_{3}$ are heavily $n$-doped, $n_{e}$ ~10$^{14}$ cm$^{-2}$, with mobility $mu$ ~450 cm$^{2}$ V$^{-1}$ s$^{-1}$ at low temperatures.
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引用次数: 2
Quasi-indirect measurement of electrocaloric temperature change in PbSc0.5Ta0.5O3 via comparison of adiabatic and isothermal electrical polarization data 通过绝热和等温电极化数据的比较准间接测量PbSc0.5Ta0.5O3的电热温度变化
Pub Date : 2020-10-29 DOI: 10.1063/5.0037809
S. Crossley, R. Whatmore, N. Mathur, X. Moya
Electrically driven adiabatic changes of temperature are identified in the archetypal electrocaloric material PbSc0.5Ta0.5O3 by comparing isothermal changes of electrical polarization due to slow variation of electric field, and adiabatic changes of electrical polarization due to fast variation of electric field. By obtaining isothermal (adiabatic) electrical polarization data at measurement (starting) temperatures separated by <0.4 K, we identify a maximum temperature change of ~2 K due to a maximum field change of 26 kV cm-1, for starting temperatures in the range 300 - 315 K. These quasi indirect measurements combine with their direct, indirect and quasi-direct counterparts to complete the set, and could find routine use in future.
通过比较电场缓慢变化引起的电极化等温变化和电场快速变化引起的电极化绝热变化,确定了原型电热材料PbSc0.5Ta0.5O3的电驱动温度绝热变化。通过获得测量(起始)温度间隔<0.4 K的等温(绝热)电极化数据,我们确定在起始温度300 - 315 K范围内,由于最大场变化为26 kV cm-1,最大温度变化为~2 K。这些准间接测量与直接测量、间接测量和准直接测量相结合,形成了一个完整的测量集,在未来可以找到常规的应用。
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引用次数: 6
Photoelectric absorption cross section of silicon near the bandgap from room temperature to sub-Kelvin temperature 从室温到亚开尔文温度,硅在禁带附近的光电吸收截面
Pub Date : 2020-10-29 DOI: 10.1063/5.0038392
Chris Stanford, M. J. Wilson, B. Cabrera, M. Diamond, N. Kurinsky, R. Moffatt, F. Ponce, B. Krosigk, B. Young
The use of cryogenic silicon as a detector medium for dark matter searches is gaining popularity. Many of these searches are highly dependent on the value of the photoelectric absorption cross section of silicon at low temperatures, particularly near the silicon band gap energy, where the searches are most sensitive to low mass dark matter candidates. While such cross section data has been lacking from the literature, previous dark matter search experiments have attempted to estimate this parameter by extrapolating it from higher temperature data. However, discrepancies in the high temperature data have led to order-of-magnitude differences in the extrapolations. In this paper, we resolve these discrepancies by using a novel technique to make a direct, low temperature measurement of the photoelectric absorption cross section of silicon at energies near the band gap.
使用低温硅作为暗物质搜索的探测介质正越来越受欢迎。许多这样的搜索高度依赖于硅在低温下的光电吸收截面值,特别是在硅带隙能量附近,在那里搜索对低质量暗物质候选者最敏感。虽然文献中缺乏这样的横截面数据,但以前的暗物质搜索实验试图通过从更高温度的数据推断来估计这个参数。然而,高温数据的差异导致了外推的数量级差异。在本文中,我们通过使用一种新技术来解决这些差异,该技术可以直接、低温地测量硅在带隙附近能量处的光电吸收截面。
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引用次数: 1
期刊
arXiv: Materials Science
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