We report a theoretical \textit{ab-initio} study of $β$-As$_2$Te$_3$ ($R\bar{3}m$ symmetry) at hydrostatic pressures up to 12 GPa. We have systematically characterized the vibrational and electronic changes of the system induced by the pressure variation. The electronic band dispersions calculated at different pressures using \textit{QS}GW show an insulator-metal transition. At room pressure the system is a semiconductor with small band-gap, and the valence and conduction bands present a parabolic conventional dispersion. However around 2 GPa the parabolic shape of the bands become linear and touch at the Fermi level. This means that this compound undergoes a pressure-induced topological phase transition to a 3D analog of graphene, known as a 3D Dirac semi-metal, with gapless electronic excitations. At increasing pressures the gap reopens and variation of the character of the electronic band-gap from direct to indirect is evidenced. At 7 GPa we observe the formation of a negative band-gap character, which persists for pressures up to 12 GPa. Topological insulating features are evidenced from 2 to 12 GPa with a Z$_4$=3 topological index. Moreover by investigating the lattice thermal-conductivity at different pressures, we observe an ultra low value of $κ_\textrm{L}$ at 300 K for 0.5 GPa (0.294 and 0.486 Wm$^{-1}$K$^{-1}$ for the $x$-$y$-axis and for the $z$-axis, respectively) which is the result of existing low-frequency optical modes. At 2 GPa $κ_\textrm{L}$ increases to 1.170 and 0.669 Wm$^{-1}$K$^{-1}$, for the $x$-$y$-axis and for the $z$-axis, respectively. At 4 GPa the thermal-conductivity values between the two distinct crystallographic axis tend to approximate, with 1.495 and 1.433 Wm$^{-1}$K$^{-1}$, along the $x$-$y$-axis and the $z$-axis, respectively.
The phase diagrams of correlated systems like cuprates or pnictides high-temperature superconductors are characterized by a topological change of the Fermi surface under continuous variation of an external parameter, the so-called Lifshitz transition. However, the large number of low-temperature instabilities and the interplay of multiple energy scales complicate the study of this phenomenon. Here we first identify the optical signatures of a pressure-induced Lifshitz transition in a clean elemental system, black phosphorus. By applying external pressures above 1.5 GPa, we observe a change in …
We report on the Shubnikov de Haas (SdH) oscillations in the quasi two-dimensional molecular conductor $α-$(BETS)$_{2}$I$_{3}$ [BETS: bis(ethylenedithio)tetraselenafulvalene] laminated on polyimide films at 1.7 K. From the SdH phase factor, we verified experimentally that the material is in the Dirac fermion phase under pressure. $α-$(BETS)$_{2}$I$_{3}$ is in the vicinity of the phase transition between strongly correlated insulating and Dirac fermion phases, and is a possible candidate for an ambient-pressure molecular Dirac fermion system. However, the SdH oscillations indicate that the Berr…
A pair of type-II Dirac cones in PdTe$_2$ was recently predicted by theories and confirmed in experiments, making PdTe$_2$ the first material that processes both superconductivity and type-II Dirac fermions. In this work, we study the evolution of Dirac cones in PdTe$_2$ under hydrostatic pressure by the first-principles calculations. Our results show that the pair of type-II Dirac points disappears at 6.1 GPa. Interestingly, a new pair of type-I Dirac points from the same two bands emerges at 4.7 GPa. Due to the distinctive band structures compared with those of PtSe$_2$ and PtTe$_2$, the two…
We study the effect of hydrostatic pressure on the magnetotransport properties of the zirconium pentatelluride. The magnitude of resistivity anomaly gets enhanced with increasing pressure, but the transition temperature $T^{\ast}$ is almost independent of it. In the case of H $\parallel$ $b$, the quasi-linear magnetoresistance decreases drastically from 3300$\%$ (9 T) at ambient pressure to 400$\%$ (14 T) at 2.5 GPa. Besides, the change of the quantum oscillation phase from topological nontrivial to trivial is revealed around 2 GPa. Both demonstrate that the pressure breaks the accidental Dira…
We report measurements of Shubnikov-de Haas oscillations in the giant Rashba semiconductor BiTeI under applied pressures up to $\sim 2\,\mathrm{GPa}$. We observe one high frequency oscillation at all pressures and one low frequency oscillation that emerges between $\sim 0.3-0.7\,\mathrm{GPa}$ indicating the appearance of a second small Fermi surface. BiTeI has a conduction band bottom that is split into two sub-bands due to the strong Rashba coupling, resulting in a `Dirac point'. Our results suggest that the chemical potential starts below the Dirac point in the conduction band at ambient pre…
Through model Hamiltonian studies and first-principle electronic structure calculations, we have examined the effect of inversion symmetry breaking (ISB) field and hydrostatic pressure on the band topology of halide perovskites by taking MAPbI$_3$ as a prototype. Our study shows that while hydrostatic pressure induces normal to topological insulator continuous phase transition, the ISB field makes it first order. The pressure smoothly reduces the normal bandgap, and without ISB, the system achieves a gapless state before it produces a non-trivial bandgap with inverted characters. The ISB field…
Ambient-Pressure Organic Dirac Electron State in $α$-(BETS)$_2$AuCl$_2$
Graduate School of Science and Engineering, Saitama University（埼玉大学理工学研究科）；Research and Development Bureau, Saitama University（埼玉大学研发局）；Institute for Solid State Physics, University of Tokyo（东京大学固体物理研究所）
Motivated by recent experimental observation of an hydrostatic pressure induced transition from semiconductor to semimetal in black phosphorus [Chen et al. in arXiv:1504.00125], we present the first principles calculation on the pressure effect of the electronic structures of black phosphorus. It is found that the band crossover and reversal at the Z point occur around the critical pressure Pc1=1.23 Gpa, and the band inversion evolves into 4 twofold-degenerate Dirac cones around the Z point, suggesting a 3D Dirac semimetal. With further increasing pressure the Dirac cones in the Gamma-Z line m…
The recently discovered Dirac and Weyl semimetals are new members of topological materials. Starting from them, topological superconductivity may be achieved, e.g. by carrier doping or applying pressure. Here we report high-pressure resistance and X-ray diffraction study of the three-dimensional topological Dirac semimetal Cd3As2. Superconductivity with Tc ~ 2.0 K is observed at 8.5 GPa. The Tc keeps increasing to about 4.0 K at 21.3 GPa, then shows a nearly constant pressure dependence up to the highest pressure 50.9 GPa. The X-ray diffraction measurements reveal a structure phase transition …
The quasi-two-dimensional molecular semimetallic conductor $α$-STF$_2$I$_3$ is isostructural with $α$-ET$_2$I$_3$.The latter possesses a unique band structure showing a zero-gap state with Dirac cones under high pressure, whereas the band structure of the former has been elusive because of heavy disorder at all the donor sites. To elucidate the band structure of $α$-STF$_2$I$_3$, a theoretical method based on the observed atomic parameters at 296 K and 1 bar has been proposed. The results suggest that the STF salt should have a band structure with Dirac cones under ambient pressure and tempera…
Spin-1 condensed matter systems characterized by the combination of a Dirac-like dispersion and flat bands are ideal for realizing high-temperature electronics and spintronic technologies in the absence of external magnetic field. In this study, we propose a three-band tight binding model, with spin-polarized Haldane-like next-nearest-neighbour tunnelling, on dice lattice and show that spin-1 Dirac half-metal, spin-1 Dirac spin-gapless semiconductor, and spin-polarized spin-1 massive Dirac dispersion with nontrivial topology can exist in two-dimensional ferromagnetic condensed matter systems w…
Based on first-principles calculations and k .p effective models, we report physical properties of ferroelectric-like hexagonal polar metals with P63mc symmetry, which are distinct from those of conventional metals with spatial inversion symmetry. Spin textures exist on the Fermi surface of polar metals (e.g. ternary LiGaGe and elemental polar metal of Bi) and spin-momentum locking exist on accidental Dirac cones on the sixfold rotational axis, due to the spin-orbit coupling and lack of inversion symmetry in polar space group. This effect has potential applications in spin-orbitronics. Dirac p…
We report a new, cleavable, strong-topological-metal, Zr2Te2P, which has the same tetradymite-type crystal structure as the topological insulator Bi2Te2Se. Instead of being a semiconductor, however, Zr2Te2P is metallic with a pseudogap between 0.2 and 0.7 eV above the fermi energy (EF). Inside this pseudogap, two Dirac dispersions are predicted: one is a surface-originated Dirac cone protected by time-reversal symmetry (TRS), while the other is a bulk-originated and slightly gapped Dirac cone with a largely linear dispersion over a 2 eV energy range. A third surface TRS-protected Dirac cone is…
We report a room-temperature optical reflectivity study performed on [112]-oriented Cd$_3$As$_2$ single crystals over a broad energy range under external pressure up to 10 GPa. The abrupt drop of the band dispersion parameter ($z$-parameter) and the interruption of the gradual redshift of the bandgap at $\sim$4~GPa confirms the structural phase transition from a tetragonal to a monoclinic phase in this material. The pressure-induced increase of the overall optical conductivity at low energies and the continuous redshift of the high-energy bands indicate that the system evolves towards a topolo…
Atomic metallic hydrogen with a lattice with FDDD symmetry is shown to have a stable phase under hydrostatic compression in the range of pressure 350 - 500 GPa.
Absence of the Dirac cone due to a strong band hybridization is revealed to be a common feature for epitaxial silicene on metal substrates according to our first-principles calculations for silicene on Ir, Cu, Mg, Au, Pt, Al, and Ag substrates. The destroyed Dirac cone of silicene, however, can be effectively restored with linear or parabolic dispersion by intercalating alkali metal atoms between silicene and the metal substrates, offering an opportunity to study the intriguing properties of silicene without further transfer of silicene from the metal substrates.
Pressure induced electronic band evolution and observation of superconductivity in the Dirac semimetal ZrTe5
Deen Dayal Upadhyaya Gorakhpur University（迪恩·达亚尔·乌帕迪亚亚戈勒克布尔大学）；K.G.K. (P.G.) College（K.G.K.（研究生）学院）；University of Allahabad（阿拉哈巴德大学）；Beijing National Laboratory for Condensed Matter Physics and Institute of Physics,Chinese Academy of Sciences（中国科学院物理研究所北京凝聚态物理国家研究中心）；Institute for Solid State Physics, University of Tokyo（东京大学固体物理研究所）；Indian institute of technology (IIT)-BHU（印度技术学院贝拿勒斯印度教大学）
Topological band dispersions other than the standard Dirac or Weyl fermions have garnered the increasing interest in materials science. Among them, the cubic Dirac fermions were recently proposed in the family of quasi-one-dimensional conductors A$_2$Mo$_6$X$_6$ (A= Na, K, In, Tl; X= S, Se, Te), where the band crossing is characterized by a linear dispersion in one $k$-space direction but the cubic dispersion in the plane perpendicular to it. It is not yet clear, however, how the external perturbations can alter these nontrivial carriers and ultimately induce a new distinct quantum phase. Here…
By deriving a tight-binding model, we demonstrate a mechanism of forming a nodal line of Dirac points in a single-component molecular conductor [Pt(dmtd)$_2$] [Zhou {\it et al.}, Chem. Commun. {\bfseries 55}, 3327 (2019)], consisting of HOMO and LUMO. The nodal line is obtained as the intersection of two surfaces, where one corresponds to the HOMO-LUMO band crossing and another is vanishing of the HOMO-LUMO couplings due to their different symmetries. The latter property is essential for the Dirac electron in molecular conductors. The nature of the open nodal line is discussed in terms of the …
Single crystal and polycrystalline samples of MoP$_4$ with a black-phosphorus-derived structure have been successfully synthesized by a high-pressure technique. The polycrystalline samples show a large positive magnetoresistance and a small negative Seebeck coefficient at low temperatures, reflecting a semi-metallic nature with high-mobility electrons. Consistent with the transport properties, the band structure calculation reveals a semi-metallic state with the presence of two types of Dirac nodes slightly below the Fermi level. The Dirac node along the $Γ$-X direction normal to the phosphoru…
Two-dimensional (2D) materials, especially their most prominent member, graphene, have greatly influenced many scientific areas. Moreover, they have become a base for investigating the relativistic properties of condensed matter within the emerging field of Dirac physics. This has ignited an intense search for new materials where charge carriers behave as massless or massive Dirac fermions. Here, we theoretically show the existence of Dirac electrons in a series of 2D transition-metal carbides, known as MXenes. They possess twelve conical crossings in the 1st Brillouin zone with giant spin-orb…
High pressure chemistry is known to inspire the creation of unexpected new classes of compounds with exceptional properties. Here we report the synthesis at ~90 GPa of novel beryllium polynitrides, monoclinic and triclinic BeN4. The triclinic phase, upon decompression to ambient conditions, transforms into a compound with atomic-thick BeN4 layers interconnected via weak van der Waals bonds consisting of polyacetylene-like nitrogen chains with conjugated π-systems and Be atoms in square-planar coordination. Theoretical calculations for a single BeN4 layer show that its electronic lattice is des…
We present a high-pressure investigation of the semiconductor-to-metal transition in MoS2 and WS2 carried out by synchrotron-based far-infrared spectroscopy, to reconcile the controversial estimates of the metallization pressure found in the literature and gain new insight into the mechanisms ruling this electronic transition. Two spectral descriptors are found indicative of the onset of metallicity and of the origin of the free carriers in the metallic state: the absorbance spectral weight, whose abrupt increase defines the metallization pressure threshold, and the asymmetric lineshape of the…
Discovery of the new two-dimensional (2D) Dirac semimetals incorporating both superconductivity and the topological band structure has provided a novel platform for realizing the intriguing applications of Dirac fermions and Majorana quasiparticles, ranging from high-speed quantum devices at the nanoscale to topological quantum computations. In this work, utilizing first-principles calculations and symmetry analysis, we introduce MOH (M= Zr, Hf) as a new topological superconductor with Dirac points close to a Fermi level which are connected with nearly flat edge states as a striking feature of…
Dirac electrons, which have been found in the single-component molecular conductor [Pd(dddt)_2] under pressure, are examined by calculating the conductivity and resistivity in terms of a tight-binding model for several pressures of P GPa, which give a nodal line semimetal or insulator. The temperature (T) dependence of the conductivity shows that the conductivity increases linearly under pressure at low T due to the Dirac cone but stays almost constant at high T. Further, at lower pressures, the conductivity is suppressed due to an unconventional gap, which is examined by calculating the resis…
PtTe2 and PtSe2 with trigonal structure have attracted extensive research interests since the discovery of type-II Dirac fermions in the bulk crystals. The evolution of the electronic structure from bulk 3D topological semimetal to 2D atomic thin films is an important scientific question. While a transition from 3D type-II Dirac semimetal in the bulk to 2D semiconductor in monolayer (ML) film has been reported for PtSe2, so far the evolution of electronic structure of atomically thin PtTe2 films still remains unexplored. Here we report a systematic angle-resolved photoemission spectroscopy (AR…
We study polycrystalline samples of the hexagonal pnictides, CaAgP and CaAgAs, both of which are ideal candidates for line-node Dirac semimetals. The polycrystalline samples of CaAgP and CaAgAs obtained in this study are low-carrier metals, where hole carriers are dominant. By combining the hole carrier densities estimated from Hall coefficients and the electronic structures calculated by first principles calculations, both samples are found to have a ring-torus Fermi surface, derived from a ring-shaped Dirac line node. In the phosphide sample, the Fermi energy EF is located at around the end …
We study the de Haas-van Alphen (dHvA) oscillations in the two-dimensional compensated metal with overtilted Dirac cones near the Lifshitz transition. We employ the tight-binding model of $α$-(BEDT-TTF)$_2$I$_3$, in which the massless Dirac fermions are realized. When a uniaxial pressure $(P)$ along the $y$-axis is applied above $P\simeq 0.2$ kbar in $α$-(BEDT-TTF)$_2$I$_3$, one electron pocket, which encloses the overtilted Dirac points, is changed to two electron pockets, i.e., Lifshitz transition happens, while a hole pocket does not change a topology. We show that the Fourier components co…
Different phases of solid boron under high pressure are studied by first principles calculations. The $α$-B$_{12}$ structure is found to be stable up to 270 GPa. Its semiconductor band gap (1.72 eV) decreases continuously to zero around 160 GPa, where the material transforms to a weak metal. The metallicity, as measured by the density of states at the Fermi level, enhances as the pressure is further increased. The pressure-induced metallization can be attributed to the enhanced boron-boron interactions that cause bands overlap. These results are consist with the recently observed metallization…
Three dimensional topological Dirac semi-metals represent a novel state of quantum matter with exotic electronic properties, in which a pair of Dirac points with the linear dispersion along all momentum directions exist in the bulk. Herein, by using the first principles calculations, we discover a new metastable allotrope of Ge and Sn in the staggered layered dumbbell structure, named as germancite and stancite, to be Dirac semi-metals with a pair of Dirac points on its rotation axis. On the surface parallel to the rotation axis, a pair of topologically non-trivial Fermi arcs are observed and …
Using an evolutionary algorithm in combination with first-principles density functional theory calculations, we identify two-dimensional (2D) CaP$_3$ monolayer as a new Dirac semimetal due to inversion and nonsymmorphic spatial symmetries of the structure. This new topological material, composed of light elements, exhibits high structural stability (higher than the phase known in the literature), which is confirmed by thermodynamic and kinetic stability analysis. Moreover, it satisfies the electron filling criteria, so that its Dirac state is located near the Fermi level. The existence of the …
The Dirac electrons of graphene, an intrinsic zero gap semiconductor, uniquely carry spin and pseudospin that give rise to many fascinating electronic and transport properties. While isolated zigzag graphene nanoribbons are antiferromagnetic semiconductors, we show by means of first-principles and tight-binding calculations that zigzag graphene nanoribbons supported on graphene are half-metallic as a result of spin- and pseudospin-symmetry breaking. In particular, half-metallic Dirac cones are formed at K (K') near the Fermi level. The present results demonstrate that the unique combination of…
Graphene physisorbed on a metal has its characteristic Dirac cones preserved in the band-structure, but the Fermi level of the system is shifted due to the interaction with the substrate. Based on density functional calculations with van der Waals corrections, we present a method to determine the position of the Dirac point with respect to the Fermi level from the measured scanning tunneling spectra (STS). It has been demonstrated that the dips in both simulated local density of states and in the observed dI/dV profiles are indeed the fingerprints of the Dirac points. The type and the level of…
The semi-metals having electrons near the Fermi level follow the relativistic equation of motion, and show Dirac or Weyl-type behavior. Their orbital resolved electronic bands analysis indicates the non-trivial topological states. Through the first principle methods, the electronic band structure of bulk and thin layers of transition metal dichalcogenides NiTe2 and PdTe2 are calculated and analyzed. Implementation of Hubbard corrections to the band structure indicates zero magnetization, though atoms of Ni are magnetic. Z2 invariant index is calculated for topological classification for both m…
Recently, a new "type-II" Weyl fermion, which exhibits exotic phenomena such as angle-dependent chiral anomaly, was discovered in a new phase of matter where electron and hole pockets contact at isolated Weyl points. [Nature \textbf{527}, 495 (2015)] This raises an interesting question whether its counterpart, i.e., type-II \textit{Dirac} fermion, exists in real materials. Here, we predict the existence of symmetry-protected type-II Dirac fermions in a class of transition metal dichalcogenide materials. Our first-principles calculations on PtSe$_2$ reveal its bulk type-II Dirac fermions which …
Based on recently synthesized Ni3C12S12 class 2D metal-organic frameworks, we predict electronic properties of M3C12S12 and M3C12O12, where M is Zn, Cd, Hg, Be, or Mg with no M orbital contributions to bands near Fermi level. For M3C12S12, their band structures exhibit double Dirac cones with different Fermi velocities that are n and p type, respectively, which are switchable by few-percent strain. The crossing of two cones are symmetry-protected to be non-hybridizing, leading to two independent channels in 2D node-line semimetals at the same k-point akin to spin-channels in spintronics, rende…
Noble metal surfaces (Au, Ag and Cu etc.) have been extensively studied for the Shockley type surface states (SSs). Very recently, some of these Shockley SSs have been understood from the topological consideration, with the knowledge of global properties of electronic structure. In this letter, we show the existence of Dirac like excitations in the elemental noble metal Ru, Re and Os based on symmetry analysis and first principle calculations. The unique SSs driven Fermi arcs have been investigated in details for these metals. Our calculated SSs and Fermi arcs are consistent with the previous …
Topological semimetals have recently attracted extensive research interests as host materials to condensed matter physics counterparts of Dirac and Weyl fermions originally proposed in high energy physics. These fermions with linear dispersions near the Dirac or Weyl points obey Lorentz invariance, and the chiral anomaly leads to novel quantum phenomena such as negative magnetoresistance. The Lorentz invariance is, however, not necessarily respected in condensed matter physics, and thus Lorentz-violating type-II Dirac fermions with strongly tilted cones can be realized in topological semimetal…
We employed accurate full potential density-functional theory and linearized augmented plane wave method to investigate the electronic properties and possible phase transitions of Cu3N under high pressure. The anti perovskite structure Cu3N is a semiconductor with a small indirect band gap at ambient pressure. The band gap becomes narrower with increasing pressure, and the semi-conducting anti ReO3 structure undergoes a semiconductor to semimetal transition at pressure around 8.0 GPa. At higher pressure, a subsequent semimetal to metal transition could take place above 15GPa with a structural …
The interaction between superconductivity and band topology can lead to various unconventional superconducting (SC) states, and represents a new frontier in condensed matter physics research. Recently, the transition metal dichalcogenide (TMD) system 2M-WS2 has been identified as a Dirac semimetal exhibiting both superconductivity with the highest Tc = 8.5 K among all the TMD materials and topological surface states with a single Dirac cone. Here we report on muon spin rotation (muSR) and density functional theory studies of microscopic SC properties and the electronic structure in 2M-WS2 at a…
The rare-earth monopnictide LaBi exhibits exotic magneto-transport properties including an extremely large and anisotropic magnetoresistance. Experimental evidence for topological surface states is still missing although band inversions have been postulated to induce a topological phase in LaBi. By employing angle-resolved photoemission spectroscopy (ARPES) in conjunction with $ab~initio$ calculations, we have revealed the existence of surface states of LaBi through the observation of three Dirac cones: two coexist at the corners and one appears at the center of the Brillouin zone. The odd num…
The Weyl semimetal requires the breaking of either the time-reversal symmetry (TRS) or the lattice inversion symmetry. When the TRS and inversion symmetry coexist, a pair of degenerate Weyl points may exist, leading to the related Dirac semimetal phase. In other words, a Dirac semimetallic state can be regarded as two copies of Weyl semimetal states. In this dissertation, we study tellurium based compounds like the Weyl semimetal candidate MoTe2 and the Dirac semimetal candidate PtTe2 within the transition metal dichalcogenides family.
We propose an atomistic model for the pressure-induced isostructural phase transition of metal-doped silicon clathrates, Ba8Si46 and K8Si46, that has been observed at 14 GPa and 23 GPa, respectively. The model explains successfully the equation of state, transition pressure, change of Raman spectra and dependence on the doped cations as well as the effects of substituting Si(6c) atoms with noble metals.
We use first-principles theory to predict that the application of uniaxial compressive strain leads to a transition from an antiferromagnetic insulator to a ferromagnetic half-metal phase in LaMnO$_3$. We identify the Q2 Jahn-Teller mode as the primary mechanism that drives the transition, indicating that this mode can be used to tune the lattice, charge, and spin coupling. Applying $\simeq$ 6 GPa of uniaxial pressure along the [010] direction activates the transition to a half-metallic $\textit{pseudo-cubic}$ state. The half-metallicity opens the possibility of producing colossal magnetoresis…
We have investigated the magnetoresistive behavior of Dirac semi-metal Cd3As2 down to low temperatures and in high magnetic fields. A positive and linear magnetoresistance (LMR) as large as 3100% is observed in a magnetic field of 14 T, on high-quality single crystals of Cd3As2 with ultra-low electron density and large Lande g factor. Such a large LMR occurs when the magnetic field is applied perpendicular to both the current and the (100) surface, and when the temperature is low such that the thermal energy is smaller than the Zeeman splitting energy. Tilting the magnetic field or raising the…
The discovery of monolayer graphene has initiated two fertile fields in modern condensed matter physics, Dirac semimetals and atomically-thin layered materials. When these trends meet again in transition metal compounds, which possess spin and orbital degrees of freedom and strong electron correlations, more exotic phenomena are expected to emerge in the cross section of topological states of matter and Mott physics. Here, we show by using ab initio calculations that a monolayer form of transition metal trichalcogenides (TMTs), which has a honeycomb network of transition metal cations, may exh…
In many of three-dimensional metals with the inversion symmetry and a weak spin-orbit interaction, Dirac points of the electron energy spectrum form band-contact lines in the Brillouin zones of these crystals, and electron topological transitions of 3 1/2 kind are due to certain points of these lines. We theoretically study these transitions in detail, and point out that they can be detected with the magnetic susceptibility which exhibits a giant diamagnetic anomaly at the 3 1/2 -order transitions.
Topological antiferromagnetic (AFM) spintronics is an emerging field of research, which exploits the Néel vector to control the topological electronic states and the associated spin-dependent transport properties. A recently discovered Néel spin-orbit torque has been proposed to electrically manipulate Dirac band crossings in antiferromagnets; however, a reliable AFM material to realize these properties in practice is missing. Here, we predict that room temperature AFM metal MnPd$_{2}$ allows the electrical control of the Dirac nodal line by the Néel spin-orbit torque. Based on first-principle…
Lithium (Li) metal anodes are essential for developing next-generation high-energy-density batteries. However, Li dendrite/whisker formation caused short-circuiting issue and short cycle life have prevented lithium metal from being viably used in rechargeable batteries. Numerous works have been done to study how to regulate the Li growth in electrochemical cycling by using external stacking forces. While it is widely agreed that stack pressure positively affects the lithium plating/stripping process, the optimized pressure range provided by different works varies greatly because of the differe…
Beryllium is a simple alkali earth metal, but has been the target of intensive studies for decades because of its unusual electron behaviors at surfaces. Puzzling aspects include (i) severe deviations from the description of the nearly free electron picture, (ii) anomalously large electron-phonon coupling effect, and (iii) giant Friedal oscillations. The underlying origins for such anomalous surface electron behaviors have been under active debate, but with no consensus. Here, by means of first-principle calculations, we discover that this pure metal system, surprisingly, harbors the Dirac nod…
The AB-stacked bilayer graphene (BLG) is a pure semiconductor whose band gap and properties can be tuned by various methods such as doping or applying gate voltage. Here we show an alternative method to control the electronic properties of BLG; intercalation of transition metal atoms between the two monolayers graphene (MLG). A theoretical investigation has been performed on two-dimensional MLG, BLG, BLG-intercalated nanostructured materials, all of which are energetically stable. Our study reveals that only MLG and BLG-intercalated with one Vanadium (V) atom (BLG-1V) materials have a Dirac Co…
