Based on first-principles calculations, the anomalous Hall (AHC) and anomalous Nernst conductivities (ANC) of the XMnP (X=Ti, Zr, Hf) compounds were evaluated, and the possibility to tailor such properties by changing the magnetization directions was also investigated. We observed that nodal lines and small gap areas consist the dominant contributions to AHC and ANC, where the significant variations in AHC and ANC when altering the magnetization direction originate from the whole Brillouin zone. Our studies gave a promising clue on engineering magnetic intermetallic compounds for tunable transverse thermoelectric applications.
The interplay of magnetism and topology opens up the possibility for exotic linear response effects, such as the anomalous Hall effect and the anomalous Nernst effect, which can be strongly enhanced by designing a strong Berry curvature in the electronic structure. It is even possible to utilize this to create a quantum anomalous Hall state at high temperatures by reducing the dimensionality. Magnetic Heusler compounds are a promising class of materials for this purpose because they grow in thin films, have a high Curie temperature, and their electronic structure hosts strong topological featu…
Applying a temperature gradient in a magnetic material generates a voltage that is perpendicular to both the heat flow and the magnetization. This is the anomalous Nernst effect (ANE) which was thought to be proportional to the value of the magnetization for a long time. However, more generally, the ANE has been predicted to originate from a net Berry curvature of all bands near the Fermi level. Subsequently, a large anomalous Nernst thermopower has recently been observed in topological materials with no net magnetization but large net Berry curvature around E$_F$. These experiments clearly fa…
We have performed systematic density functional calculations and evaluated thermoelectric properties, See- beck coefficient and anomalous Nernst coefficient of half-Heusler comounds CoMSb(M=Sc, Ti, V, Cr, and Mn). The carrier concentration dependence of Seebeck coefficients in nonmagnetic compounds are in good agreement with experimental values. We found that the half-metallic ferromagnetic CoMnSb show large anomalous Nernst effect originating from Berry curvature at the Brillouin zone boundary. These results help to understanding for the mechanism of large anomalous Nernst coefficient and giv…
The quaternary arsenide compounds XCuYAs (X=Zr, Hf; Y= Si, Ge) belong to the vast family of the 1111-type quaternary compounds, which possess outstanding physical properties ranging from $p$-type transparent semiconductors to high-temperature Fe-based superconductors. In this paper, we study the electronic structure topology, spin Hall effect (SHE) and spin Nernst effect (SNE) in these compounds based on density functional theory calculations. First we find that the four considered compounds are Dirac semimetals with the nonsymmorphic symmetry-protected Dirac line nodes along the Brillouin zon…
Utilizing the first-principles density functional theory calculations together with group theory analyses, we systematically investigate the spin order-dependent magneto-optical effect (MOE), anomalous Hall effect (AHE), and anomalous Nernst effect (ANE) in a recently discovered two-dimensional room-temperature ferromagnet $1T$-CrTe$_2$. We find that the spin prefers an in-plane direction by the magnetocrystalline anisotropy energy calculations. The MOE, AHE, and ANE display a period of $2π/3$ when the spin rotates within the atomic plane, and they are forbidden if there exists a mirror plane …
The anomalous Nernst effect (ANE), a thermoelectric phenomenon in magnetic materials, has potential for novel energy harvesting applications because its orthogonal relationship between the temperature gradient and the electric field enables us to utilize the large area of non-flat heat sources. In this study, the required thermopower of ANE for practical energy harvesting applications is evaluated in simulations of electric power obtainable from ANE using a low-temperature heat source. A strategy for finding magnetic materials having large ANEs is proposed, which suggests that a large ANE orig…
Antiferromagnets with tunable phase transitions are promising for future spintronics applications. We investigated spin-dependent transport properties of FeRh thin films, which show a temperature driven antiferromagnetic-to-ferromagnetic phase transition. Epitaxial FeRh films grown on MgO (001) substrates exhibit a clear magnetic and electronic phase transition. By performing anomalous Hall and anomalous Nernst effect measurements over a wide range of temperatures, we demonstrate that the thermally driven transition shows distinctly different transverse transport on both side of the phase tran…
Transition metal monosilicides CoSi, CoGe, RhSi and RhGe in the chiral cubic B20 structure have recently been found to host unconventional chiral fermions beyond spin-1/2 WFs, and also exhibit exotic physical phenomena such as long Fermi arc surface states, GME and quantized CPGE. Thus, exploring novel spin-related transports in these unconventional chiral fermion semimetals may open a new door for spintronics and spin caloritronics. In this paper, we study the intrinsic SHE and SNE in the CoSi family based on ab initio relativistic band structure calculations. First, we find that unlike nonch…
Based on high-throughput first-principles calculations, we evaluated the anomalous Hall and anomalous Nernst conductivities of 266 transition-metal-based ferromagnetic compounds. Detailed analysis based on the symmetries and Berry curvatures reveals that the origin of singular-like behaviour of anomalous Hall/Nernst conductivities can be mostly attributed to the appearance of Weyl nodes or nodal lines located in the proximity of the Fermi energy, which can be further tailored by external stimuli such as biaxial strains and magnetic fields. Moreover, such calculations are enabled by the automat…
We predict a large anomalous Nernst effect in the inverse Heusler compensated ferrimagnets Ti$_2$Mn$X$ ($X$=Al,Ga,In) with vanishing net magnetic moments. Though the net magnetic moment is zero, the Weyl points in these systems lead to a large anomalous Nernst conductivity (ANC) due to the lack of a magnetic sublattice that inverses the sign of the Berry curvature. In comparison to the noncollinear antiferromagnets Mn$_3$Sn and Mn$_3$Ge, the high ANC stems almost entirely from the Weyl points in this class of compounds, and thus, it is topologically protected. This work shows for the first tim…
All-$d$ Heuslers are a category of novel compounds combining versatile functionalities such as caloric responses and spintronics with enhanced mechanical properties. Despite the promising transport properties (anomalous Hall (AHC) and anomalous Nernst (ANC) conductivities) shown in the conventional Co$_2$XY Heuslers with $p$-$d$ hybridization, the all-$d$ Heuslers with only $d$-$d$ hybridization open a new horizon to search for new candidates with outstanding transport properties. In this work, we evaluate the AHC and ANC for thermodynamically stable ferro/ferri-magnetic all-$d$-metal regular …
Since spin currents can be generated, detected, and manipulated via the spin Hall effect (SHE), the design of strong SHE materials has become a focus in the field of spintronics. Because of the recent experimental progress also the spin Nernst effect (SNE), the thermoelectrical counterpart of the SHE, has attracted much interest. Empirically strong SHEs and SNEs are associated with $d$-band compounds, such as transition metals and their alloys -- the largest spin Hall conductivity (SHC) in a $p$-band material is $\sim 450$ $\left(\hbar/e\right)\left(Ω\cdot cm\right)^{-1}$ for a Bi-Sb alloy, wh…
Exchange splitting as a descriptor for giant anomalous Hall and Nernst effects in ferromagnets
National Institute for Materials Science (NIMS)（物质材料研究机构）；Zhejiang Key Laboratory of Magnetic Materials and Applications, Ningbo Institute of Materials Technology and Engineering, Chinese Academy of Sciences（中国科学院宁波材料技术与工程研究所磁材料与应用浙江省重点实验室）；Kyoto Institute of Technology（京都工艺纤维大学）
The ZrSiS-type compounds are Dirac semimetals and have been attracting considerable interest in recent years due to their topological electronic properties and possible applications. In particular, gapped Dirac nodes can possess large spin Berry curvatures and thus give rise to large spin Hall effect (SHE) and spin Nernst effect (SNE), which may be used to generate pure spin current for spintronics and spin caloritronics without applied magnetic field or magnetic material. In this paper we study both SHE and SNE in ZrXY (X = Si, Ge; Y = S, Se, Te) based on \textit{ab initio} relativistic band …
New allotropes of two-dimensional (2D) GaP and InP binary compounds were predicted from the structural optimization and dynamical stability analysis in the framework of the density functional calculations. These stabilized GaP and InP monolayers possess unique high buckled orthorhombic lattices symmetry with their cohesive energies of ~0.14 and ~0.17 eV/pair lower than those of 2D low buckled honeycomb GaP and InP binary compounds, demonstrating that these newly predicted 2D GaP and InP binary compounds are energetically preferential. More interesting, their energy band gaps are even ~ 0.52 eV…
Ferromagnetic metallic oxides have potential applications in spincaloric devices which utilize the spin property of charge carriers for interconversion of heat and electricity through the spin Seebeck or the anomalous Nernst effect or both. In this work, we synthesized polycrystalline La0.5S0.5CoO3 by microwave irradiation method and studied its transverse thermoelectric voltage (Nernst thermopower) and change in the linear dimension of the sample (Joule magnetostriction) in response to external magnetic fields. In addition, magnetization, temperature dependences of electrical resistivity, and…
Twistronics is currently one of the most active research fields in condensed matter physics, following the discovery of correlated insulating and superconducting phases in twisted bilayer graphene (tBLG). Here, we present a magnonic analogue of tBLG. We study magnons in twisted ferromagnetic bilayers (tFBL), including exchange and Dzyaloshinskii-Moriya interactions (DMI). For negligible DMI, tFBL presents discrete magnon magic angles and flat moiré minibands analogous to tBLG. The DMI, however, changes the picture and renders the system much more exotic. The DMI in tFBL induces a rich topologi…
Topological materials have been discovered so far largely by searching for existing compounds in crystallographic databases, but there are potentially new topological materials with desirable features that have not been synthesized. One of the desirable features is high tunability resulted from the band inversion with a very small direct band gap, which can be tuned by changes in pressure or strain to induce a topological phase transition. Using density functional theory (DFT) calculations, we have studied the septuple layered AB2X4 series compounds, where A=(Ge, Sn and Pb), B=(As, Sb and Bi) …
Magnesium dihydride ($\mgh$) stores 7.7 weight % hydrogen, but it suffers from a high thermodynamic stability and slow (de)hydrogenation kinetics. Alloying Mg with lightweight transition metals (TM = Sc, Ti, V, Cr) aims at improving the thermodynamic and kinetic properties. We study the structure and stability of Mg$_x$TM$_{1-x}$H$_2$ compounds, $x=[0$-1], by first-principles calculations at the level of density functional theory. We find that the experimentally observed sharp decrease in hydrogenation rates for $x\gtrsim0.8$ correlates with a phase transition of Mg$_x$TM$_{1-x}$H$_2$ from a f…
Heusler compounds are a large family of binary, ternary and quaternary compounds that exhibit a wide range of properties of both fundamental and potential technological interest. The extensive tunability of the Heusler compounds through chemical substitutions and structural motifs makes the family especially interesting. In this article we highlight recent major developments in the field of Heusler compounds and put these in the historical context. The evolution of the Heusler compounds can be described by four major periods of research. In the latest period, Heusler 4.0 has led to the observa…
Resolving the structure of energy bands in transport experiments is a major challenge in condensed matter physics and material science. Sometimes, however, traditional electrical conductance or resistance measurements only provide very small signals, and thus limit the ability to obtain direct band structure information. In this case, it has been proven beneficial to employ thermoelectric measurements which are sensitive to the first derivative of the density of states with respect to energy, rather than to its value itself. Due to the large interest in topological effects these days, it is im…
The anomalous Nernst effect (ANE) - the generation of a transverse electric voltage by a longitudinal heat current in conducting ferromagnets or antiferromagnets - is an appealing approach for thermoelectric power generation in spin caloritronics. The ANE in antiferromagnets is particularly convenient for the fabrication of highly efficient and densely integrated thermopiles as lateral configurations of thermoelectric modules increase the coverage of heat source without suffering from the stray fields that are intrinsic to ferromagnets. In this work, using first-principles calculations togethe…
Enhanced anomalous Nernst effect in Pr-doped kagome and honeycomb magnet LaCo$_5$
School of Physics, Zhejiang University（浙江大学物理学院）；School of Physics and Optical Engineering, Zhejiang University of Technology（浙江工业大学物理与光电工程学院）；State Key Laboratory of Silicon and Advanced Semiconductor Materials, Zhejiang University（浙江大学硅及先进半导体材料国家重点实验室）；Hefei National Laboratory（合肥国家实验室）；Wuhan National High Magnetic Field Center, Huazhong University of Science & Technology（华中科技大学武汉国家高磁场科学中心）
Kagome metal TbMn6Sn6 was recently discovered to be a ferrimagnetic topological Dirac material by scanning tunneling microscopy/spectroscopy measurements. Here, we report the observation of large anomalous Nernst effect and anomalous thermal Hall effect in this compound. The anomalous transverse transport is consistent with the Berry curvature contribution from the massive Dirac gaps in the 3D momentum space as demonstrated by our first-principles calculations. Furthermore, the transverse thermoelectric transport exhibits asymmetry with respect to the applied magnetic field, i.e., an exchange-…
The kagome metal compounds $A$V$_3$Sb$_5$ ($A$ = K, Rb, and Cs) feature a wealth of phenomena including nontrivial band topology, charge density wave (CDW), and superconductivity. One intriguing property is the time-reversal symmetry breaking in the CDW state without local moments, which leads to anomalous transport responses. Here, we report the investigation of magneto-thermoelectric effects on high-quality CsV$_3$Sb$_5$ single crystals. A large anomalous Nernst effect is observed at temperatures below 30 K. Multiple Fermi surfaces with small effective masses are revealed by quantum oscillat…
Doping tunable charge density waves in misfit layer compounds
Institut des Nanosciences de Paris（巴黎纳米科学研究所）；Universität Würzburg（维尔茨堡大学）；Institut des Matériaux de Nantes Jean Rouxel（南特让·鲁克塞尔材料研究所）；University of Trento（特伦托大学）；Pavol Jozef Šafárik University（帕沃尔·约瑟夫·沙法里克大学）
Building on discoveries in graphene and two-dimensional (2D) transition metal dichalcogenides, van der Waals (VdW) layered heterostructures - stacks of such 2D materials - are being extensively explored with resulting new discoveries of novel electronic and magnetic properties in the ultrathin limit. Here we review a class of naturally occurring heterostructures - so called misfits - that combine disparate VdW layers with complex stacking. Exhibiting remarkable structural complexity and diversity of phenomena, misfits provide a platform on which to systematically explore the energetics and loc…
The topological Hall effect (THE) and its thermoelectric counterpart, the topological Nernst effect (TNE), are hallmarks of the skyrmion lattice phase (SkL). We observed the giant TNE of the SkL in centrosymmetric Gd$_2$PdSi$_3$, comparable in magnitude to the largest anomalous Nernst signals in ferromagnets. Significant enhancement (suppression) of the THE occurs when doping electrons (holes) to Gd$_2$PdSi$_3$. On the electron-doped side, the topological Hall conductivity approaches the characteristic threshold $\sim 1000\,\left(\mathrm{Ωcm}\right)^{-1}$ for the intrinsic regime. We use the f…
Recent interest in topological semimetals has lead to the proposal of many new topological phases that can be realized in real materials. Next to Dirac and Weyl systems, these include more exotic phases based on manifold band degeneracies in the bulk electronic structure. The exotic states in topological semimetals are usually protected by some sort of crystal symmetry and the introduction of magnetic order can influence these states by breaking time reversal symmetry. Here we show that we can realize a rich variety of different topological semimetal states in a single material, $\rm CeSbTe$. …
We report the computational investigation of a series of ternary X$_4$Y$_2$Z and X$_5$Y$_2$Z$_2$ compounds with X={Mg, Ca, Sr, Ba}, Y={P, As, Sb, Bi}, and Z={S, Se, Te}. The compositions for these materials were predicted through a search guided by machine learning, while the structures were resolved using the minima hopping crystal structure prediction method. Based on $\textit{ab initio}$ calculations, we predict that many of these compounds are thermodynamically stable. In particular, 21 of the X$_4$Y$_2$Z compounds crystallize in a tetragonal structure with $\textit{I-42d}$ symmetry, and e…
Based on high throughput density functional theory calculations, we performed systematic screening for spin-gapless semiconductors (SGSs) in quaternary Heusler alloys XX 0 YZ (X, X 0 , and Y are transition metal elements without Tc, and Z is one of B, Al, Ga, In, Si, Ge, Sn, Pb, P, As, Sb, and Bi). Following the empirical rule, we focused on compounds with 21, 26, or 28 valence electrons, resulting in 12, 000 possible chemical compositions. After systematically evaluating the thermodynamic, mechanical, and dynamical stabilities, we successfully identified 70 stable SGSs, confirmed by explicit …
The thermopower and Nernst effect were investigated for undoped parent compounds LaFeAsO and LaNiAsO. Both thermopower and Nernst signal in iron-based LaFeAsO are significantly larger than those in nickel-based LaNiAsO. Furthermore, abrupt changes in both thermopower and Nernst effect are observed below the structural phase transition temperature and spin-density wave (SDW) type antiferromagnetic (AFM) order temperature in Fe-based LaFeAsO. On the other hand, Nernst effect is very small in the Ni-based LaNiAsO and it is weakly temperature-dependent, reminiscent of the case in normal metals. We…
The giant anomalous Hall and Nernst effects in Kagome permanent magnets RCo5
School of Physics & Astronomy and Center for Advanced Quantum Studies, Beijing Normal University（北京师范大学物理与天文学学院及先进量子研究中心）；Key Laboratory of Multiscale Spin Physics (Ministry of Education), Beijing Normal University（北京师范大学多尺度自旋物理教育部重点实验室）
A large Berry curvature in the vicinity of the Fermi energy is required in order to obtain a large anomalous Hall and Nernst effect. This Berry curvature can be induced by Weyl points and gapped nodal lines. One of the possible mechanisms takes place in systems with a symmetry group where mirror planes lead to protected nodal line structures. When these mirror symmetries are broken, e. g. via fixing a magnetization direction, a gap in the former nodal line can create Weyl points and a large Berry curvature along the gapped lines. In this work we study this effect in a minimal effective model a…
Field-tunable partial antiferromagnetism, glassy spin dynamics, and magnetodielectric coupling in the quasi-one-dimensional spin-chain compound Ca3CoIrO6
Compound-tunable embedding potential (CTEP) method is proposed. A fragment of some chemical compound, "main cluster" in the present paper, is limited by boundary anions such that the nearest environmental atoms are cations. The CTEP method is based on constructing the embedding potential as linear combination of short-range "electron-free" spherical "tunable" pseudopotentials for cations from nearest environment of the main cluster, whereas the long-range CTEP part consists of Coulomb potentials from optimized fractional point charges centered on both environmental cations and anions. A pilot …
We theoretically investigate the magnetoelastic coupling (MEC) and its effect on magnon transport in two-dimensional antiferromagnets with a honeycomb lattice. MEC coeffcient along with magnetic exchange parameters and spring constants are computed for monolayers of transition metal trichalcogenides with Néel order ($\text{MnPS}_3$ and $\text{VPS}_3$) and zigzag order ($\text{CrSiTe}_3$, $\text{NiPS}_3$ and $\text{NiPSe}_3$) by $ab$ $initio$ calculations. Using these parameters, we predict that the spin-Nernst coefficient is significantly enhanced due to magnetoelastic coupling. Our study show…
Herein, we demonstrate that first-principles calculations can be used for mapping electronic properties of two-dimensional (2d) materials with respect to non-uniform strain. By investigating four representative single-layer 2d compounds with different symmetries and bonding characters, namely 2d-${MoS_2}$, phosphorene, $α$-Te, and $β$-Te, we reveal that such a mapping can be an effective guidance for advanced strain engineering and development of strain-tunable nanoelectronics devices, including transistors, sensors, and photodetectors. Thus, we show that $α$-Te and $β$-Te are considerably mor…
The tetragonal layered compounds TbTiGe and ErTiGe order antiferromagnetically at 276 K and 39 K, respectively. Partial substitution of Mo for Ti in these two compounds modifies the magnetic interactions giving rise to a ferromagnetic ground state which results in an enhanced magnetocaloric effect. The magnetic entropy change in ErTi0.85Mo0.15Ge for a magnetic field change of 5 T is ~10.5 J/kg/K against ~0.8 J/kg/K for ErTiGe in the vicinity of the magnetic transition. Thus, magnetocaloric properties of such layered materials may be tunable by suitable chemical substitutions.
The double perovskite compound, Sr$_{2}$YbRuO$_{6}$, displays reversal in the orientation of magnetic moments along with negative magnetization due to an underlying magnetic compensation phenomenon. The exchange bias (EB) field below the compensation temperature could be the usual negative or the positive depending on the initial cooling field. This EB attribute has the potential of getting tuned in a preselected manner, as the positive EB field is seen to crossover from positive to negative value above $T_{\mathrm{comp}}$.
We report a novel feature of the temperature induced magnetization jump observed along the a-axis of the GdVO3 single crystal at temperature TM = 0.8 K. Below TM, the compound shows no coercivity and remanent magnetization indicating a homogenous antiferromagnetic structure. However, we will demonstrate that the magnetic state below TM is indeed history dependent and it shows up in different jumps in the magnetization only when warming the sample through TM. Such a magnetic memory effect is highly unusual and suggesting different domain arrangements in the supposedly homogenous antiferromagnet…
We report electrical resistivity, magnetic and magnetocaloric properties in Sm0.7-xLaxSr0.3MnO3 series for x= 0, 0.1, 0.2, 0.3, 0.4, 0.5, 0.6, 0.65, and 0.7. All the compounds show second order paramagnetic to ferromagnetic transition at T = Tc which is tunable anywhere between 83 K and 373 K with a proper choice of the doping level (x). The insulating ferromagnet x= 0 transforms to ferromagnetic metal below Tc for x= 0.1 and the insulator-metal transition temperature shifts up with increasing x. The magnetization (M) exhibits an interesting behavior as a function of temperature and doping lev…
Recently the Quantum Spin Hall effect (QSH) was theoretically predicted and experimentally realized in a quantum wells based on binary semiconductor HgTe[1-3]. QSH state and topological insulators are the new states of quantum matter interesting both for fundamental condensed matter physics and material science[1-11]. Many of Heusler compounds with C1b structure are ternary semiconductors which are structurally and electronically related to the binary semiconductors. The diversity of Heusler materials opens wide possibilities for tuning the band gap and setting the desired band inversion by ch…
The hydrogenation and deuteration of graphite with potassium intercalation compounds (GICs) as starting materials was investigated. Characterization of the reactions products (hydrogenated and deuterated graphene) was carried out by thermogravimetric analysis coupled with mass spectrometry (TG-MS) and Raman spectroscopy including statistical Raman spectroscopy (SRS) and -microscopy (SRM). The results reveal that the choice of the hydrogen/deuterium source, the nature of the graphite (used as starting material), the potassium concentration in the intercalation compound as well as the choice of …
