Charge density wave states in phase-engineered monolayer VTe2

Charge density wave (CDW) strongly affects the electronic properties of two-dimensional (2D) materials and can be tuned by phase engineering. Among 2D transitional metal dichalcogenides (TMDs), VTe$_{2}$ was predicted to require small energy for its phase transition and shows unexpected CDW states in its T-phase. However, the CDW state of H-VTe$_{2}$ has been barely reported. Here, we investigate the CDW states in monolayer (ML) H-VTe$_{2}$, induced by phase-engineering from T-phase VTe$_{2}$. The phase transition between T- and H-VTe$_{2}$ is revealed with x-ray photoelectron spectroscopy (XPS) and scanning transmission electron microscopy (STEM) measurements. For H-VTe$_{2}$, scanning tunneling microscope (STM) and low-energy electron diffraction (LEED) results show a robust $2\sqrt 3 \times 2\sqrt 3 $ CDW superlattice with a transition temperature above 450 K. Our findings provide a promising way for manipulating the CDWs in 2D materials and show great potential in its application of nanoelectronics.     

STM studies of TbTe3: evidence for a fully incommensurate charge density wave

We observe unidirectional charge density wave (CDW) ordering on the quasi-2D material TbTe3 with a scanning tunneling microscope at approximately 6 K. Our analysis indicates that the CDW is fully incommensurate, with wave vector qCDW approximately 0.71x2pi/c. By imaging at various tip-sample voltages, we highlight effects of the subsurface layer and its effect on the CDW. We also observe an additional (possibly surface) dimerization and approximately 0.68x2pi/a ordering perpendicular to the CDW.     

Tunable charge density wave in TiS_3 nanoribbons

Recently, modifications of charge density wave(CDW) in two-dimensional(2D) show intriguing properties in quasi-2D materials such as layered transition metal dichalcogenides(TMDCs). Optical, electrical transport measurements and scanning tunneling microscopy uncover the enormous difference on the many-body states when the thickness is reduced down to monolayer. However, the CDW in quasi-one-dimensional(1D) materials like transition metal trichalcogenides(TMTCs) is yet to be explored in low dimension whose mechanism is likely distinct from their quasi-2D counterparts.Here, we report a systematic study on the CDW properties of titanium trisulfide(TiS_3). Two phase transition temperatures were observed to decrease from 53 K(103 K) to 46 K(85 K) for the bulk and 15-nm thick nanoribbon, respectively,which arises from the increased fluctuation effect across the chain in the nanoribbon structure, thereby destroying the CDW coherence. It also suggests a strong anisotropy of CDW states in quasi-1D TMTCs which is different from that in TMDCs.Remarkably, by using back gate of-30 V ～ 70 V in 15-nm device, we can tune the second transition temperature from110 K(at-30 V) to 93 K(at 70 V) owing to the altered electron concentration. Finally, the optical approach through the impinging of laser beams on the sample surface is exploited to manipulate the CDW transition, where the melting of the CDW states shows a strong dependence on the excitation energy. Our results demonstrate TiS_3 as a promising quasi-1D CDW material and open up a new window for the study of collective phases in TMTCs.     

Dilute magnetic semiconductor and half-metal behaviors in C-codoped BeO nanotubes: A first principles simulations

The geometric, electronic and magnetic properties of C-codoped single walled BeO nanotubes (SWBeONTs) are systematically explored by using ab-initio density functional theory calculations. We performed our calculations for C codoping BeO nanotube in two different chiralities: (8,0) and (5,5). In each case, two different configurations are considered, first the two oxygen atoms replaced by two carbon atoms are on first nearest neighbor sites in the plane of codoping and second they are far from each other. We found when C atoms are at the nearest-neighboring positions; the antiferromagnetism (AFM) phase is stable while increasing the distance between the two C atoms, the ferromagnetism stability increases. In the AFM phase the structures are nonmagnetic semiconductors, but in the FM phase all these systems are half-metallic systems with high magnetic moment and 100% spin polarization which can be used as magnetic nanostructure and possible future applications in permanent magnetism, magnetic recording, and spintronics.     

Origin of charge density wave formation in insulators from a high resolution photoemission study of BaIrO3

We investigate the origin of charge density wave (CDW) formation in insulators by studying BaIrO3 using high-resolution (1.4 meV) photoemission spectroscopy. The spectra reveal the existence of localized density of states at the Fermi level, E(F), in the vicinity of room temperature. These localized states are found to vanish as the temperature is lowered, thereby, opening a soft gap at E(F), as a consequence of CDW transition. In addition, the energy dependence of the spectral density of states reveals the importance of magnetic interactions, rather than well-known Coulomb repulsion effect, in determining the electronic structure thereby implying a close relationship between ferromagnetism and CDW observed in this compound. Also, Ba core level spectra surprisingly exhibit an unusual behavior prior to CDW transition.     

Electronic and magnetic structures of chain structured iron selenide compounds

Electronic and magnetic structures of iron selenide compounds Ce2O2FeSe2 （2212＊） and BaFe2Se3 （123＊） are studied by the first-principles calculations. We find that while all these compounds are composed of one-dimensional （1D） Fe chain （or ladder） structures, their electronic structures are not close to be quasi-lD. The magnetic exchange couplings between two nearest-neighbor （NN） chains in 2212＊ and between two NN two-leg-ladders in 123＊ are both antiferromagnetic （AFM）, which is consistent with the presence of significant third NN AFM coupling, a common feature shared in other iron-chalcogenides, FeTe （11＊） and KyFe2-xSe2 （122＊）. In magnetic ground states, each Fe chain of 2212＊ is ferromagnetic and each two-leg ladder of 123＊ form a block-AFM structure. We suggest that all magnetic structures in iron-selenide compounds can be unified into an extended J1-J2-J3 model. Spin-wave excitations of the model are calculated and can be tested by future experiments on these two systems.     

Competing periodicities in fractionally filled one-dimensional bands

We present a variable temperature scanning tunneling microscopy and spectroscopy study of the Si(553)-Au atomic chain reconstruction. This quasi-one-dimensional system undergoes at least two charge density wave (CDW) transitions, which can be attributed to electronic instabilities in the fractionally filled 1D bands of the high-symmetry phase. Upon cooling, Si(553)-Au first undergoes a single-band Peierls distortion, resulting in period doubling along the chains. This Peierls state is ultimately overcome by a competing x3 CDW, which is accompanied by a x2 periodicity in between the chains. These locked-in periodicities indicate small charge transfer between the nearly 1/2-filled and 1/4-filled bands. The presence and the mobility of atomic-scale dislocations in the x3 CDW state indicates the possibility of manipulating phase solitons carrying a (spin, charge) of (1/2, +/- e/3) or (0, +/-2e/3).     

Observation of multiple charge density wave phases in epitaxial monolayer 1T-VSe2 film

As a special order of electronic correlation induced by spatial modulation, the charge density wave (CDW) phenomena in condensed matters attract enormous research interests. Here, using scanning—tunneling microscopy in various temperatures, we discover a hidden incommensurate stripe-like CDW order besides the ($sqrt{7}$ × $sqrt{3}$) CDW phase at low-temperature of 4 K in the epitaxial monolayer 1T-VSe₂} film. Combining the variable-temperature angle-resolved photoemission spectroscopic (ARPES) measurements, we discover a two-step transition of an anisotropic CDW gap structure that consists of two parts Δ₁ and Δ₂. The gap part Δ₁ that closes around ～ 150 K is accompanied with the vanish of the ($sqrt{7}$ × $sqrt{3}$) CDW phase. While another momentum-dependent gap part Δ₂ can survive up to ～ 340 K, and is suggested to the result of the incommensurate CDW phase. This two-step transition with anisotropic gap opening and the resulted evolution in ARPES spectra are corroborated by our theoretical calculation based on a phenomenological form for the self-energy containing a two-gap structure Δ₁ + Δ₂, which suggests different forming mechanisms between the ($sqrt{7}$ × $sqrt{3}$) and the incommensurate CDW phases. Our findings provide significant information and deep understandings on the CDW phases in monolayer 1T-VSe₂} film as a two-dimensional (2D) material.     

Spin-wave contributions to nuclear magnetic relaxation in magnetic metals

The longitudinal and transverse nuclear magnetic relaxation rates 1/T ₁(T) and 1/T ₂(T) are calculated for three- and two-dimensional (3D and 2D) metallic ferro- and antiferromagnets (FM and AFM) with localized magnetic moments in the spin-wave temperature region. The contribution of the one-magnon decay processes is strongly enhanced in comparison with the standard T-linear Korringa term, especially for the FM case. For the 3D AFM case this contribution diverges logarithmically, the divergence being cut at the magnon gap ω due to magnetic anisotropy, and for the 2D AFM case as ω^-1. The electron-magnon scattering processes yield T ²ln(T/ω) and T ²/ω^1/2-terms in 1/T ₁ for the 3D AFM and 2D FM cases, respectively. The two-magnon (“Raman”) contributions are investigated and demonstrated to be large in the 2D FM case. Peculiarities of the isotropic 2D limit (where the correlation length is very large) are analyzed. Received 29 November 1999 and Received in final form 6 June 2000     

First-principles prediction of spin-density-reflection symmetry driven magnetic transition of CsCl-type FeSe

Based on results of density functional theory (DFT) calculations with the local spin density approximation (LSDA) and the generalized gradient approximation (GGA), we propose a new magnetic material, CsCl-type FeSe. The calculations reveal the existence of ferromagnetic (FM) and antiferromagnetic (AFM) states over a wide range of lattice constants. At 3.12 Å in the GGA, the equilibrium state is found to be AFM with a local Fe magnetic moment of . A metastable FM state with Fe and Se local magnetic moments of 2.00 and , respectively, lies 171.7 meV above the AFM state. Its equilibrium lattice constant is ∼2% smaller than that of the AFM state, implying that when the system undergoes a phase transition from the AFM state to the FM one, the transition is accompanied by volume contraction. Such an AFM-FM transition is attributed to spin-density z-reflection symmetry; the symmetry driven AFM-FM transition is not altered by spin-orbit coupling. The relative stability of different magnetic phases is discussed in terms of the local density of states. We find that CsCl-type FeSe is mechanically stable, but the magnetic states are expected to be brittle.     

Role of the spin anisotropy of the interchain interaction in weakly coupled antiferromagnetic Heisenberg chains

In quasi-one-dimensional(q1D) quantum antiferromagnets, the complicated interplay of intrachain and interchain exchange couplings may give rise to rich phenomena. Motivated by recent progress on field-induced phase transitions in the q1D antiferromagnetic(AFM) compound YbAlO_3, we study the phase diagram of spin-1/2 Heisenberg chains with Ising anisotropic interchain couplings under a longitudinal magnetic field via large-scale quantum Monte Carlo simulations,and investigate the role of the spin anisotropy of the interchain coupling on the ground state of the system. We find that the Ising anisotropy of the interchain coupling can significantly enhance the longitudinal spin correlations and drive the system to an incommensurate AFM phase at intermediate magnetic fields, which is understood as a longitudinal spin density wave(LSDW). With increasing field, the ground state changes to a canted AFM order with transverse spin correlations. We further provide a global phase diagram showing how the competition between the LSDW and the canted AFM states is tuned by the Ising anisotropy of the interchain coupling.     

Quasiparticle density of states of 2H-NbSe2 single crystals revealed by low-temperature specific heat measurements according to a two-component model

Low-temperature specific heat in a dichalcogenide superconductor 2H-NbSe2 is measured in various magnetic fields. It is found that the specific heat can be described very well by a simple model concerning two components corresponding to vortex normal core and ambient superconducting region, separately. For calculating the specific heat outside the vortex core region, we use the Bardeen-Cooper Schrieffer （BCS） formalism under the assumption of a narrow distribution of the superconducting gaps. The field-dependent vortex core size in the mixed state of 2H-NbSe2, determined by using this model, can explain the nonlinear field dependence of specific heat coefficient γ（H）, which is in good agreement with the previous experimental results and more formal calculations. With the high-temperature specific heat data, we can find that, in the multi-band superconductor 2H-NbSe2, the recovered density of states （or Fermi surface） below Tc under a magnetic field seems not to be gapped again by the charge density wave （CDW） gap, which suggests that the superconducting gap and the CDW gap may open on different Fermi surface sheets.     

Field-induced dynamic diamagnetism in a charge-density-wave system

ac susceptibility measurements of the charge-density-wave (CDW) compound alpha-(BEDT-TTF)(2)-KHg(SCN)(4) at magnetic fields, mu0H >23 T, above its Pauli paramagnetic limit, reveal unambiguously that the magnetic hysteresis observed previously within this CDW phase is diamagnetic and can only be explained by induced currents. It is argued that the ensemble of experimental techniques amounts to a strong case for dissipationless conductivity within this phase.     

Tunneling spectra of submicron Bi<Subscript>2</Subscript>Sr<Subscript>2</Subscript>CaCu<Subscript>2</Subscript>O<Subscript>8+</Subscript><Subscript>δ</Subscript> intrinsic Josephson junctions: evolution from superconducting gap to pseudogap

The electronic, structural, and magnetic properties of Ru and Rh thin films on Ag(001) substrate are investigated by means of density functional calculations. The generalized gradient approximation is used to treat the exchange correlation potential. Alloying, burying, and fully relaxing effects are considered for different degrees of coverage: 0.25, 0.50, 1 and 2 ML. Alloying and burying effects reduce the magnetic moments while fully relaxing effects enlarge them. For Ru, the magnetic moment is high for 0.25 ML and vanishes for 2 ML; however, for Rh, the magnetic moment remains high even for 2 ML. Nevertheless, when cluster formation is analysed we conclude that the absence of magnetism in a number of previous experimental works could be attributed to the formation of big size clusters.     

Charge density wave transport in NbSe<Subscript>3</Subscript> at low temperatures under high magnetic field

Charge density wave (CDW) depinning and sliding regimes have been studied in NbSe₃ at low temperatures down to 1.5 K under magnetic field of 19 T oriented along the c-axis. We found that the threshold field for CDW depinning becomes temperature independent below T ₀ ≈ 15 K. Also CDW current to frequency ratio characterizing CDW sliding regime increases by factor 1.7 below this temperature. The results are discussed as a crossover from thermal fluctuation to tunneling CDW depinning at T < T ₀. Besides, we found that CDW sliding strongly suppresses the amplitude of Shubnikov-de Haas oscillations of magnetoresistance.     

Magnetic susceptibility of NbSe3 and TaSe3

The magnetic susceptibility of NbSe₃ shows a decrease beginning slightly above its upper charge density wave transition (CDW) of 144 K, but no change within our resolution near the 59 K transition. The change in the density of states at the Fermi level due to the upper transition is 0.14 states-eV/Nb. TaSe₃ on the other hand has a temperature independent susceptibility. In some cases the trichalcogenides are contaminated with their corresponding dichalcogenide. Such contamination can be observed by susceptibility measurements in the case of 2HTaSe₂ but not of 2HNbSe₂. We also report an anomaly in the susceptibility of 4HaNbSe₂, which suggests a CDW transition at 45 K.     

Incommensurate magnetic order in TbTe3

We report a neutron diffraction study of the magnetic phase transitions in the charge-density wave (CDW) TbTe(3) compound. We discover that in the paramagnetic phase there are strong 2D-like magnetic correlations, consistent with the pronounced anisotropy of the chemical structure. A long-range incommensurate magnetic order emerges in TbTe(3) at T(mag1) = 5.78 K as a result of continuous phase transitions. We observe that near the temperature T(mag1) the magnetic Bragg peaks appear around the position (0, 0, 0.24) (or its rational multiples), that is fairly close to the propagation vector (0,0,0.29) associated with the CDW phase transition in TbTe(3). This suggests that correlations leading to the long-range magnetic order in TbTe(3) are linked to the modulations that occur in the CDW state.     

Electronic structure and anomalous photoemission line-shape of quasi-2D oxide η-Mo4O11

The η-Mo₄O₁₁ compound is a layered two-dimensional (2D) metallic system whose reduced dimensionality originates non-linear properties as charge density wave (CDW) instabilities. We report on synchrotron radiation angle resolved photoemission spectroscopy (ARPES) measurements in order to obtain a detailed picture of the electronic structure of this material. The symmetry of the states near the Fermi level (E_F) has been discussed in relation to the photoemission symmetry selections rules. Our results are in excellent agreement with previous tight-binding calculations and support the hidden nesting concept proposed to explain the CDW instabilities exhibited by this family of compounds. In addition, a very peculiar photoemission line-shape has been found with the presence of localized non-dispersive states. Some possible explanations are discussed.     

Theoretical studies on the electronic structure and magnetic properties of Cu(2,5-dmpz)Cl2

First-principles calculations have been performed to study the electronic structure, the metallic and magnetic properties of Cu(2,5-dmpz)Cl₂. The calculations are based on the density functional theory (DFT) with the generalized gradient approximation (GGA) and the full-potential-linearized-augmented plane wave (FPLAPW) method. The total energy, magnetic moment, density of states (DOS) and electronic band structure are calculated. The results reveal that the compound has a stable semiconductive antiferromagnetic (AFM) ground state and a semiconductive ferromagnetic (FM) metastable state, which is in good agreement with the experimental results. Based on the spin distribution and the DOS, it is found that the spin magnetic moment is mainly from the Cu²⁺, and with relative small contribution from Cl, N atoms.     

Robustness of the unidirectional stripe order in the kagome superconductor CsV3Sb5

V-based kagome materials AV₃Sb₅ (A=K, Rb, Cs) have attracted much attention due to their novel properties such as unconventional superconductivity, giant anomalous Hall effect, charge density wave (CDW) and pair density wave. Except for the 2a₀×2a₀ CDW (charge density wave with in-plane 2×2 superlattice modulation) in AV₃Sb₅, an additional 1×4 (4a₀) unidirectional stripe order has been observed at the Sb surface of RbV₃Sb₅ and CsV₃Sb₅. However, the stability and electronic nature of the 4a₀ stripe order remain controversial and unclear. Here, by using low-temperature scanning tunneling microscopy/spectroscopy (STM/S), we systematically study the 4a₀ stripe order on the Sb-terminated surface of CsV₃Sb₅. We find that the 4a₀ stripe order is visible in a large energy range. The STM images with positive and negative bias show contrast inversion, which is the hallmark for the Peierls-type CDW. In addition, below the critical temperature about 60 K, the 4a₀ stripe order keeps unaffected against the topmost Cs atoms, point defects, step edges and magnetic field up to 8 T. Our results provide experimental evidences on the existence of unidirectional CDW in CsV₃Sb₅.