采用广义梯度近似下的{ \it ab initio}密度泛函理论计算了3个$d$过渡金属原子链的横向自旋螺旋波的总能量随波矢的变化.据预测，在平衡键长，V，Mn和Fe链具有稳定的自旋螺旋结构，而磁性基态的Cr，Co和Ni链保持共线。此外，利用计算得到的自旋螺旋波的能量色散关系，计算了3个$d$过渡金属链的交换相互作用参数。有趣的是，发现V、Mn和Cr链中的磁耦合被抑制（即，第二近邻交换相互作用是反铁磁的），这导致在这些链中形成稳定的自旋螺旋结构。这3个$d$金属链的自旋波刚度常数也进行了评估，并被发现是小于其对应的散装和单层系统。在平均场近似下，还估计了这些原子链中可能的磁相变温度的上限（在100开尔文的数量级）。计算了自旋螺旋结构的电子能带结构。我们希望，在3个$d$过渡金属链中稳定的自旋螺旋结构和阻挫磁相互作用的有趣发现将刺激在这一领域的进一步理论和实验研究。
英文摘要：
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation. It is predicted that at the equilibrium bond length, the V, Mn, and Fe chains have a stable spin spiral structure, whilst the magnetic ground state of the Cr, Co and Ni chains remains to be collinear. Furthermore, all the exchange interaction parameters of the 3$d$ transition metal chains are evaluated by using the calculated energy dispersion relations of the spin-spiral waves. Interestingly, it is found that the magnetic couplings in the V, Mn and Cr chains are frustrated (i.e., the second near neighbor exchange interaction is antiferromagnetic), and this leads to the formation of the stable spin-spiral structure in these chains. The spin-wave stiffness constant of these 3$d$ metal chains is also evaluated and is found to be smaller than its counterpart in bulk and monolayer systems. The upper limit (in the order of 100 Kelvins) of the possible magnetic phase transition temperature in these atomic chains is also estimated within the mean field approximation. The electronic band structure of the spin-spiral structures have also been calculated. It is hoped that the interesting findings here of the stable spin-spiral structure and frustrated magnetic interaction in the 3$d$ transition metal chains would stimulate further theoretical and experimental research in this field.
An ab initio effective Hamiltonian for magnetism including longitudinal spin fluctuations
我们讨论了使用的磁力定理（MFT）使用不同的参考状态后，微扰的方法是基于。使用无序局域矩（DLM）状态，人们发现在3d磁体Fe、Co（fcc）、Mn、Cr中的平面自旋螺旋具有良好的居里（或Neel）温度和良好的能量学。另一方面，铁磁参考态为Fe，Co和Ni中的小$θ$自旋螺旋提供了极好的能量，并在磁容假设下扩展了磁振子能量。然而，平面自旋螺旋能量和转变温度为镍，铁，锰，铬显示较差的协议。这是因为，并为fcc公司的情况下，当两种方法都工作得很好进行了讨论。我们进一步提供了一个扩展的映射的量子问题，包括纵向波动，并讨论它们将在磁相变中发挥的作用。使用平面自旋螺旋测试这种力矩，其中${\bf q}$是固定的，但允许力矩释放。结果表明，从磁力定理的方法和直接计算的{ \it ab initio}值的结果非常一致。
The way doping affects the spin wave stiffness and the exchange stiffness of permalloy (Py) is investigated via ab-initio calculations, using the Korringa-Kohn-Rostoker (KKR) Green function formalism. By considering various types of dopants of different nature (V, Gd, and Pt), we are able to draw general conclusions. To describe the trends of the stiffness with doping is it sufficient to account for the exchange coupling between nearest neighbors. The polarizability of the impurities is not an important factor for the spin wave stiffness. Rather, the decisive factor is the hybridization betwee…
Relevance of $4f$-$3d$ exchange to finite-temperature magnetism of rare-earth permanent magnets: an ab-initio-based spin model approach for NdFe$_{12}$N
提出了稀土永磁化合物的经典自旋模型。我们的目标化合物NdFe $_{12}$ N是一种超越当今冠军磁体化合物Nd $_{2}$ Fe $_{14}$ B的材料，其固有磁性具有更简单的晶体结构。计算的磁化强度和各向异性场的温度依赖性与最新的实验结果在领先的顺序同意。在我们的数字控制下，我们提出，工程$5d$ -电子介导的间接交换耦合之间的$4f$ -电子在Nd和$3d$ -电子从Fe将最关键的帮助，以提高材料的效用在操作温度范围内。
Ab initio molecular dynamics (AIMD) simulations using hybrid density functionals and plane waves are of great interest owing to the accuracy of this approach in treating condensed matter systems. On the other hand, such AIMD calculations are not routinely carried out since the computational cost involved in applying the Hartree Fock exchange operator is very high. In this work, we make use of a strategy that combines adaptively compressed exchange operator formulation and multiple time step integration to significantly reduce the computational cost of these simulations. We demonstrate the effi…
Mn-based full Heusler compounds possess well-defined local atomic Mn moments, and thus the correlation effects between localized d electrons are expected to play an important role in determining the electronic and magnetic properties of these materials. Employing ab-initio calculations in conjunction with the constrained random-phase approximation (cRPA) method, we calculate the strength of the effective on-site Coulomb interaction parameters (Hubbard U and Hund exchange J) in the case of X2MnZ full Heusler compounds with X being one of Ni, Pd or Cu, and Z being one of In, Sn, Sb or Te. We sho…
FeGe in the B20 phase is an experimentally well-studied prototypical chiral magnet exhibiting helical spirals, skyrmion lattices and individual skyrmions with a robust length of 70~nm. While the helical spiral ground state can be verified by first-principles calculations based on density functional theory, this feature size could not be reproduced even approximately. To develop a coherent picture of the discrepancy between experiment and theory, we investigate in this work the magnetic properties of FeGe from first-principles using different electronic-structure methods. We study atomistic as …
We present a data set of calculated Curie temperatures for the main-phase compounds of rare-earth permanent magnets. We employ ab initio electronic structure calculations for the itinerant ferromagnetism and an effective spin model for the finite-temperature magnetism. Curie temperatures are derived on the basis of a classical Heisenberg model mapped via Liechtenstein's formula for atomic-pair-wise exchange couplings. Relative trends with respect to the species of rare-earth elements in calculated Curie temperatures for R2Fe14B are in agreement with experimental trends. Quantitative comparison…
We investigate laser-induced torques in magnetically non-collinear ferromagnets with a spin-spiral magnetic structure using \textit{ab-initio} calculations. Since spin-spirals may be used to approximate the magnetization gradients locally in domain walls and skyrmions, our method may be used to obtain the laser-induced torques in such objects from a multiscale approach. Employing the generalized Bloch-theorem we obtain the electronic structure computationally efficiently. We employ our method to assess the laser-induced torques in bcc Fe, hcp Co, and L$_{1}0$ FePt when a spin-spiral magnetic s…
Structural, electronic and magnetic properties of Fe doped CoCr$_{2}$O$_{4}$: insights from ab initio calculations
CoCr $_2$ O $_4$由于具有磁致伸缩、磁电等特性，近年来引起了人们的广泛关注。最近的Fe取代的CoCr $_2$ O $_4$的实验观察到了各种新的现象，如磁补偿伴随着交换偏置的发生，这反转了它的符号。了解这些现象可能会导致控制这些材料的性能，以有效的方式，以提高其多功能应用的潜力。本文通过第一性原理密度泛函方法研究了Fe掺杂对CoCr $_{2}$ O $_{4}$结构和磁性的影响.详细分析了Fe替代对晶体场和交换劈裂、磁矩和原子间交换参数的影响。随着Fe杂质浓度的增加，体系有形成“反尖晶石”结构的趋势。这种趋势是至关重要的，以了解这个系统，因为它会导致修改的磁交换相互作用与网站具有不同的对称性，最终影响磁结构和多铁性反过来。
Here we perform $ab-initio$ study of Curie temperature $T_C$ under hydrostatic pressure for intermetallic compound GdFe$_2$. To calculate $T_C$ for GdFe$_2$ we applied mean-field solution of the Heisenberg model for several magnetic sublattices with DFT/LDA calculated values of necessary exchange interaction integrals and local magnetic moments. To compare with available experimental data pressure values were taken from zero up to about 70 Kbar. It corresponds to 2\% compression of the volume of the unit cell. In agreement with experimental data $T_C$ grows under pressure. It was shown that Fe…
Using first principles calculations, we study the ground-state structure of bulk proton-exchanged lithium niobate, which is also called hydrogen niobate and is widely used in waveguides. Thermodynamics helps to establish the most favorable nonpolar surface as well as the water-deficient and water-rich phases under different ambient conditions, which we refer to as "dehydrated" and "rehydrated" phases, respectively. We compute the low-frequency dielectric response and the optical refractive indices of hydrogen niobate in different phases. The dielectric constant is greatly enhanced compared to …
We examined the reliability of exchange-correlation functionals for molecular encapsulations combined by van der Waals forces, comparing their predictions with those of diffusion Monte Carlo method. We established that functionals with D3 dispersion force correction and including sufficient proportion of exact-exchange in long-ranged interaction can comparatively reliably estimate the binding strength. Our finding agrees with a previous ab initio study on argon dimer. However we found that even such functionals may not be able to distinguish the energy differences among different conformations…
Site occupancies and their effects on the physical properties of spinel $Co\left(Cr_{1-x}Fe_{x} \right)_{2}O_{4}$: an {\it ab initio} study
最近的实验研究Fe取代的尖晶石CoCr $_{2}$ O $_{4}$系统中发现了多种功能特性，如温度和成分依赖的磁补偿，可调交换偏置和磁致伸缩。这些性质归因于由于系统中磁性阳离子的非规则占位而产生的原子间磁交换相互作用的重正化。本文采用密度泛函理论（DFT）+U方法对\it从头算进行了电子结构计算，并结合广义热力学模型计算了Co $\left(Cr_{1-x}Fe_{x} \right)_{2}$ O $_{4}$在整个组成范围$0<x<1$内的磁性阳离子占位模式、结构性质和磁交换作用.我们发现，取代的Fe原子更喜欢占据的尖晶石结构的四面体网站的整个范围的$x$，与实验推断一致。结构参数随组成的变化规律与实验结果符合得很好。通过计算不同原子间磁交换相互作用的变化，我们提供了Fe取代CoCr $_{2}$ O $_{4}$后共线结构从非共线结构演化的微观图像.根据晶体场论的基本原理，以及原子和轨道投影态密度的特征，对计算结果进行了分析。这项工作中提出的结果和分析是对该系统的第一次全面研究，这将有助于理解与该多功能材料中的位置占据，电子结构和磁相互作用相关的复杂性。
We report on a first principles study of anti-ferromagnetic resonance (AFMR) phenomena in metallic systems [MnX (X=Ir,Pt,Pd,Rh) and FeRh] under an external electric field. We demonstrate that the AFMR linewidth can be separated into a relativistic component originating from the angular momentum transfer between the collinear AFM subsystem and the crystal through the spin orbit coupling (SOC), and an exchange component that originates from the spin exchange between the two sublattices. The calculations reveal that the latter component becomes significant in the low temperature regime. Furthermo…
We present a computational investigation of the intramolecular exchange coupling in [LnPc$_2$]$^0$ (Ln = Tb, Dy, Ho, and Er) between the Ln$^{3+}$ 4f electrons and the spin-1/2 radical on the phthalocyanine ligands. A series of ab initio multi-configurational/multi-reference Complete/Restricted Active Space Self-Consistent-Field calculations (CASSCF/RASSCF), including non-perturbative spin--orbit coupling, were performed on [LnPc$_2$]$^0$ and on the smaller model compound [LnPz$_2$]$^0$. We find that the exchange coupling mechanisms are restricted by symmetry, but also dependent on the spin po…
Shallow donor wavefunctions and donor-pair exchange in silicon: Ab initio theory and floating-phase Heitler-London approach
硅中浅施主的电子和核自旋是量子计算机中量子比特的有吸引力的候选者。浅施主交换门经常被调用来执行这种提议中的两个量子比特操作。本文采用密度泛函和赝势框架下的{ \it ab initio}计算方法，结合Si导带六个带边的全Bloch态，采用Kohn-Luttinger包络函数方法研究了Si中浅施主电子的性质.硅的导带边态之间的谷间干涉导致单电子束缚态电荷分布和双电子态交换耦合的振荡行为。施体电子电荷分布的行为受到来自Bloch函数的平面波和周期部分的干扰的强烈影响。对于两个捐助者，在海特勒-伦敦（HL）的方法内计算的交换耦合的振荡是由于单独的布洛赫函数的平面波部分，这是钉扎到杂质网站。该结果的鲁棒性通过放松对供体位点的相位钉扎来评估。我们介绍了一个更一般的理论方案，浮动相HL，从以前报道的施主交换振荡行为定性和定量证实。浮相形式主义提供了一个“假设”，即如何在理论上预测与更一般的限制势（如量子点）中的电子束缚态相关的电子特性中振荡行为的发生。
Using high-resolution angle-resolved photoemission spectroscopy (ARPES) and ab-initio calculation, we systematically investigate the electronic structure of the chiral helimagnet Cr1/3NbS2 and its temperature evolution. The comparison with NbS2 suggests that the electronic structure of Cr1/3NbS2 is strongly modified by the intercalation of Cr atoms. Our ab-initio calculation, consistent with experimental result, suggests strong hybridization between Nb- and Cr-derived states near the Fermi level. In the chiral helimagnetic state (below the Curie temperature Tc), we observe exchange splitting o…
We use first-principles calculations based on density functional theory to study how the magnetic properties of an Fe monolayer on a W(001) surface -- exhibiting a $c(2 \times 2)$ antiferromagnetic ground state -- can be modified by an additional 4d transition-metal overlayer. To obtain an overview of how the 4d-band filling influences the exchange interactions in the Fe layer we have calculated the energy dispersion of spin spirals for 4d/Fe/2W unsupported quadlayers, in which the W(001)substrate is represented by only two atomic layers. Hybridization with the overlayer leads to a reduced fer…
Ab-initio transport theory for digital ferromagnetic heterostructures
由$δ$掺杂GaAs和Mn制成的MnAs/GaAs超晶格被称为数字铁磁异质结构。在这里，我们提出了一个理论密度泛函研究的电子，磁性和输运性质的异质结构。在没有本征施主的情况下，这些系统显示出半金属态密度，交换相互作用比具有相同Mn浓度的随机合金强得多。{ \it Ab initio}弹道输运计算表明，能量接近费米能级的载流子被强烈地限制在MnAs平面周围的几个单层内。这种强约束是大交换耦合的原因。因此，该系统可以被描述为一个二维半金属与大电导的MnAs平面和小电导的垂直方向。
Effects of Fe substitution on the electronic, transport, and magnetic properties of ZnGa$_2$O$_4$: A systematic ab-initio study
采用密度泛函方法研究了Fe掺杂到宽禁带尖晶石ZnGa $_2$ O $_4$的四面体和八面体阳离子位的结构.我们计算了不同的取代的电子结构，并讨论了考虑不同近似的交换相关势的每种情况下的磁性和输运性质。我们表明，对于某些掺杂的情况下，获得的预测行为的显着差异取决于所采用的交换相关电位。概述了掺杂系统作为磁性半导体的可能应用。
We investigate, using a first-principles density-functional methodology, the nature of magnetism in monolayer $1T$-phase of tantalum disulfide ($1T$-TaS$_2$ ). Magnetism in the insulating phase of TaS$_2$ is a longstanding puzzle and has led to a variety of theoretical proposals including notably the realization of a two-dimensional quantum-spin-liquid phase. By means of non-collinear spin calculations, we derive $\textit{ab initio}$ spin Hamiltonians including two-spin bilinear Heisenberg exchange, as well as biquadratic and four-spin ring-exchange couplings. We find that both quadratic and q…
