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The valley degrees of freedom of carriers in crystals is useful to process information and perform logic operations, and it is a key factor for valley application to realize the valley polarization. Here, we propose a model that the valley polarization transition at different valley points (-K and K points) is produced by biaxial strain. By the first-principle calculations, we illustrate our idea with a concrete example of Janus $\mathrm{GdClF}$ monolayer. The predicted $\mathrm{GdClF}$ monolayer is dynamically, mechanically and thermally stable, and is a ferromagnetic (FM) semiconductor with perpendicular magnetic anisotropy (PMA), valence band maximum (VBM) at valley points and high Curie temperature ($T_C$). Due to its intrinsic ferromagnetism and spin orbital coupling (SOC), a spontaneous valley polarization will be induced, but the valley splitting is only -3.1 meV, which provides an opportunity to achieve valley polarization transition at different valley points by strain. In considered strain range ($a/a_0$: 0.94$\sim$1.06), the strained GdClF monolayer has always energy bandgap, strong FM coupling and PMA. The compressive strain is in favour of -K valley polarization, while the tensile strain makes for K valley polarization. The corresponding valley splitting at 0.96 and 1.04 strain are -44.5 meV and 29.4 meV, which are higher than the thermal energy of room temperature (25 meV). Due to special Janus structure, both in-plane and out-of-plane piezoelectric polarizations can be observed. It is found that the direction of in-plane piezoelectric polarizations can be overturned by strain, and the $d_{11}$ at 0.96 and 1.04 strain are -1.37 pm/V and 2.05 pm/V. Our works pave the way to design the ferrovalley material as multifunctional valleytronics and piezoelectric devices by strain., Comment: 9 pages, 10 figures. arXiv admin note: text overlap with arXiv:2109.13534

Coexistence of intrinsic ferromagnetism and piezoelectricity, namely piezoelectric ferromagnetism (PFM), is crucial to advance multifunctional spintronic technologies. In this work, we demonstrate that Janus monolayer YBrI is a PFM, which is dynamically, mechanically and thermally stable. Electronic correlation effects on physical properties of YBrI are investigated by using generalized gradient approximation plus $U$ (GGA+$U$) approach. For out-of-plane magnetic anisotropy, YBrI is a ferrovalley (FV) material, and the valley splitting is larger than 82 meV in considered $U$ range. The anomalous valley Hall effect (AVHE) can be achieved under an in-plane electric field. However, for in-plane magnetic anisotropy, YBrI is a common ferromagnetic (FM) semiconductor. When considering intrinsic magnetic anisotropy, the easy axis of YBrI is always in-plane with magnetic anisotropy energy (MAE) from 0.309 meV to 0.237 meV ($U$=0.0 eV to 3.0 eV). However, the magnetization can be adjusted from the in-plane to off-plane direction by external magnetic field, and then lead to the occurrence of valley polarization. Moreover, missing centrosymmetry along with mirror symmetry breaking results in both in-plane and out-of-plane piezoelectricity in YBrI monolayer. At a typical $U$=2.0 eV, the $d_{11}$ is predicted to be -5.61 pm/V, which is higher than or compared with ones of other two-dimensional (2D) known materials. The electronic and piezoelectric properties of YBrI can be effectively tuned by applying a biaxial strain. For example, tensile strain can enhance valley splitting and $d_{11}$ (absolute value). The predicted Curie temperature of YBrI is higher than those of experimentally synthesized 2D ferromagnetic materials $\mathrm{CrI_3}$ and $\mathrm{Cr_2Ge_2Te_6}$., 10 pages, 12 figures

The combination of piezoelectricity with nontrivial topological insulating phase in two-dimensional (2D) systems, namely piezoelectric quantum spin Hall insulator (PQSHI), is intriguing for exploring novel topological states toward the development of high-speed and dissipationless electronic devices. In this work, we predict a PQSHI Janus monolayer VCClBr constructed from $\mathrm{VCCl_2}$, which is dynamically, mechanically and thermally stable. In the absence of spin orbital coupling (SOC), VCClBr is a narrow gap semiconductor with gap value of 57 meV, which is different from Dirac semimetal $\mathrm{VCCl_2}$. The gap of VCClBr is due to built-in electric field caused by asymmetrical upper and lower atomic layers, which is further confirmed by external-electric-field induced gap in $\mathrm{VCCl_2}$. When including SOC, the gap of VCClBr is improved to 76 meV, which is larger than the thermal energy of room temperature (25 meV). The VCClBr is a 2D topological insulator (TI), which is confirmed by $Z_2$ topological invariant and nontrivial one-dimensional edge states. It is proved that the nontrivial topological properties of VCClBr are robust against strain (biaxial and uniaxial cases) and external electric field. Due to broken horizontal mirror symmetry, only out-of-plane piezoelectric response can be observed, when biaxial or uniaxial in-plane strain is applied. The predicted piezoelectric strain coefficients $d_{31}$ and $d_{32}$ are -0.425 pm/V and -0.219 pm/V, which are higher than or compared with ones of many 2D materials. Finally, another two Janus monolayer VCFBr and VCFCl (dynamically unstable) are constructed, and they are still PQSHIs. Moreover, their $d_{31}$ and $d_{32}$ are higher than ones of VCClBr, and the $d_{31}$ (absolute value) of VCFBr is larger than one., 10 pages, 12 figures

Strong Rashba effects at semiconductor surfaces and interfaces have attracted great attention for basic scientific exploration and practical applications. Here, we show through first-principles investigation that applying biaxial stress can cause tunable and giant Rashba effects in ultrathin KTaO3 (KTO) (001) films with the most stable surfaces. When increasing the in-plane compressive strain to −5%, the Rashba spin splitting energy reaches ER = 140 meV, corresponding to the Rashba coupling constant αR = 1.3 eV A. We investigate its strain-dependent crystal structures, energy bands, and related properties, and thereby elucidate the mechanism for the giant Rashba effects. Further calculations show that the giant Rashba spin splitting can remain or be enhanced when capping layer and/or Si substrate are added, and a SrTiO3 capping can make the Rashba spin splitting energy reach the record 190 meV. Furthermore, it is elucidated that strong circular photogalvanic effect can be achieved for spin-polarized photocurrents in the KTO thin films or related heterostructures, which is promising for future spintronic and optoelectronic applications.

Since the discovery of a two-dimensional (2D) electron gas at the LaAlO3/SrTiO3 interface, 2D carrier gases at such oxide interfaces and surfaces have attracted great attention because they can host many important phenomena and may produce novel functional devices. Here, we show through first-principles investigations that the surface 2D electron and hole gases in a KTaO3 (KTO) thin film can be tuned by applying biaxial stress. When increasing compressive in-plane strain, the 2D carrier concentrations decrease down to zero and then a new pair of surface 2D electron and hole gases appears in which the carrier types are switched to the opposite ones. Our analysis indicates that this carrier-type switching occurs because the increasing compressive strain reverses the slope of monolayer-resolved electrostatic potential along the [001] direction. We also present strain-dependent carrier concentrations and effective masses, and explore their thickness dependence. It is further shown that the 2D carrier gases and their strain-driven carrier-type switching across the KTO layer still remain true in the presence of overlayers and epitaxial substrates. These phenomena should be useful to design novel functional devices.

We propose through first-principles investigation that the GaTeCl monolayer is an excellent two-dimensional (2D) multiferroic with giant mechanical anisotropy. The calculated phonon spectrum, molecular dynamic simulations, and elastic moduli confirm its dynamic and mechanical stability, and our cleavage energy analysis shows that exfoliating one GaTeCl monolayer from the existing GaTeCl bulk is feasible. The calculated in-plane ferroelectric polarization reaches 578 pC m-1. The energy barriers per formula unit of the ferroelastic 90° rotational and ferroelectric reversal transitions are 476 meV and 754 meV, respectively, being the greatest in the 2D multiferroics family so far. Importantly, on the other hand, a tensile stress of 4.7 N m-1 perpendicular to the polarization can drive the polarization to rotate by 90°. These can make the GaTeCl monolayer have not only robust ferroelasticity and ferroelectricity but also easy mechanical controllability. Furthermore, the GaTeCl monolayer has giant piezoelectricity and optical second harmonic generation, especially in the range of visible light, and a tensile stress of 0.3 N m-1 along the polarization can make the indirect gap transit to the direct gap. These interesting mechanical, electronic, and optical properties of the GaTeCl monolayer show its great potential in high-performance multi-functional applications.

Two-dimensional electron gas due to semiconductor interfaces can have high mobility and exhibits superconductivity, magnetism, and other exotic properties that are unexpected in constituent bulk materials. We study crystal structures, electronic states, and magnetism of short-period (BTO)m/(GTO)2 (m=2 and 4) superlattices consisting of insulating BaTiO3 (BTO) and GdTiO3 (GTO) by first principles calculations. Our investigation shows that the middle Ti-O monolayer in the GTO layer becomes metallic. Although both GTO and BTO share a common constituent, the Ti-O atomic layer, the M-O (M=Ba, Ti, and Gd) displacements along the c axis in each monolayer reflect the asymmetry of two interfacial Ti-O monolayers and the large distortion of the TiO6 octahedra in such superlattices, against electronic reconstruction at the interfaces and thus differentially changing the d energy levels of the three Ti-O monolayers related with the GTO layer. Such superlattices are interesting for potential spintronics applications because of their unique asymmetrical two-dimensional electron-gas properties and possible useful spin-orbit effects.

The manipulation of Rashba effects in two-dimensional (2D) electron systems in semiconductors is highly desirable for controllable electronic and optical applications. Here, combining a first-principles investigation and model analysis, we use uniaxial stress to control monolayer BiTeI as a Rashba 2D semiconductor. We find that the stress-driven electron system can be described by an effective anisotropic Rashba model including all three Pauli matrices, and uniaxial stress allows an out-of-plane spin component because of rotational symmetry breaking. When appropriate electron carriers are introduced into the monolayer, an in-plane electric field can induce a charge current and three spin current components (including that based on the out-of-plane spin) because of the reduced symmetry. Therefore, uniaxial stress can be used to control Rashba 2D electron systems such as monolayer BiTeI for promising spintronic devices.

The structural, magnetic, and electronic properties of (STO)$_4$/(YTO)$_2$ superlattice consisting of Mott insulator YTiO$_3$ (YTO) and band insulator SrTiO$_3$ (STO) under strain are investigated by the density-functional-theory plus \emph{U} method. It is found that an insulator-metal transition occurs when a compressive strain of 0.2\% is applied. The structural analyses reveal that the presence of metallic state in such superlattices accompanies structural phase transition with restoring of inversion symmetry. Further study shows that this strain-induced structural transition makes the $d$ energy level of the interfacial Ti atoms of the YTO layer move upward due to the decreasing of the TiO$_{6}$ octahedral volume and induces the electron reconstruction in the whole superlattice systems. In addition, when the on-site interaction $U$ is changed from 5 to 4 eV, a similar insulator-metal transition also occurs in such superlattices due to the weakened electron correlation. These findings can improve our understanding of the insulator-metal transitions in such oxide superlattices.

The electronic, magnetic, and topological properties of CoBr2 monolayer are studied in the frame-work of the density-functional theory (DFT) combined with tight-binding (TB) modeling in terms of Wannier basis. Our DFT investigation and Monte Carlo simulation show that there exists intrinsic two-dimensional ferromagnetism in the CoBr2 monolayer thanks to large out-of-plane magnetocrystalline anisotropic energy. Our further study shows that the spin-orbits coupling makes it become a topologically nontrivial insulator with quantum anomalous Hall effect and topological Chern number C=4, and its edge states can be manipulated by changing the width of its nanoribbons and applying strains. The CoBr2 monolayer can be exfoliated from the layered CoBr2 bulk material because its exfoliation energy is between those of graphene and MoS2 monolayer and it is dynamically stable. These results make us believe that the CoBr2 monolayer can make a promising spintronic material for future high-performance devices.

We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g., conductive, magnetic) properties. Based on an analytical form of the relevant potential energy surface, we discuss the conditions for the stability of polymorphs presenting different tilt patterns, and obtain numerical results for a collection of thirty-five representative materials. Our results reveal the mechanisms responsible for the frequent occurrence of a particular structure that combines antiphase and in-phase rotations, i.e., the orthorhombic Pbnm phase displayed by about half of all perovskite oxides and by many non-oxidic perovskites. The Pbnm phase benefits from the simultaneous occurrence of antiphase and in-phase tilt patterns that compete with each other, but not as strongly as to be mutually exclusive. We also find that secondary antipolar modes, involving the A cations, contribute to weaken the competition between different tilts and play a key role in their coexistence. Our results thus confirm and better explain previous observations for particular compounds. Interestingly, we also find that strain effects, which are known to be a major factor governing phase competition in related (e.g., ferroelectric) perovskite oxides, play no essential role as regards the relative stability of different rotational polymorphs. Further, we discuss why the Pbnm structure stops being the ground state in two opposite limits, for large and small A cations, showing that very different effects become relevant in each case. Our work thus provides a comprehensive discussion on these all-important and abundant materials, which will be useful to better understand existing compounds as well as to identify new strategies for materials engineering.

Motivated by experimental nonmetallic features and high magnetic Curie temperatures of 360 and 522 K in double perovskite Ca2CrReO6 and Ca2FeReO6, we systematically investigate the structural, electronic, and magnetic properties of Ca2MReO6 (M = Cr, Fe) by combining the modified Becke–Johnson (mBJ) exchange potential with usual generalized gradient approximation (GGA). Our full optimization leads to stable ground-state structures with monoclinic symmetry (P21/n) consistent with experiment. The mBJ calculation successfully produces ferrimagnetic phase with semiconductor gaps of 0.38 eV and 0.05 eV, respectively, in contrast with wrong metallic phases from GGA calculations. With the spin–orbit coupling (SOC) taken into account, the Ca2MReO6 (M = Cr, Fe) shows high magneto-crystalline anisotropy (MCA) with the magnetic easy axis along the [010] direction. Although reducing to 0.31 and 0.03 eV, the semiconductor gaps remain open in spite of the SOC broadening of the Re t2g bands. Therefore, our DFT investigation has established the correct ferrimagnetic semiconductor ground states for the double perovskite Ca2MReO6 (M = Cr, Fe) materials. Our analysis shows that the semiconductor gaps are due to orbital-selective splitting on Re t2g bands in the minority-spin channel, originated from the O-octahedral distortion and Coulomb correlation effect. This mechanism, different from that in other double perovskite materials such as Sr2CrOsO6, Ca2CrOsO6 and Sr2FeOsO6, can be useful to fully understand chemical and physical properties of double perovskite compounds.

Topological semimetal may have potential applications like topological qubits, spintronics and quantum computations. Efficient heat dissipation is a key factor for the reliability and stability of topological semimetal-based nano-electronics devices, which is closely related to high thermal conductivity. In this work, the elastic properties and lattice thermal conductivity of TaN are investigated by first-principles calculations and the linearized phonon Boltzmann equation within the single-mode relaxation time approximation (RTA). According to the calculated bulk modulus, shear modulus and $C_{44}$, TaN can be regarded as a potential incompressible and hard material. The room-temperature lattice thermal conductivity is predicted to be 838.62 $\mathrm{W m^{-1} K^{-1}}$ along a axis and 1080.40 $\mathrm{W m^{-1} K^{-1}}$ along c axis, showing very strong anisotropy. It is found that the lattice thermal conductivity of TaN is several tens of times higher than one of other topological semimetal, such as TaAs, MoP and ZrTe, which is due to very longer phonon lifetimes for TaN than other topological semimetal. The very different atomic masses of Ta and N atoms lead to a very large acoustic-optical band gap, and then prohibits the scattering between acoustic and optical phonon modes, which gives rise to very long phonon lifetimes. Based on mass difference factor, the WC and WN can be regarded as potential candidates with ultrahigh lattice thermal conductivity. Calculated results show that isotope scattering has little effect on lattice thermal conductivity, and that phonon with mean free path(MFP) larger than 20 (80) $\mathrm{\mu m}$ at 300 K has little contribution to the total lattice thermal conductivity. This work implies that TaN-based nano-electronics devices may be more stable and reliable due to efficient heat dissipation., Comment: 8 pages, 9 figures

In condensed matter physics, one of the major topics is to find out and classify interesting novel topological matters and phenomena. Topologically nontrivial systems can also be achieved by using periodical driving fields. On the other hand, ratchet effect can be used to collect useful work from fluctuations or realize directed transport in periodically-driven systems. Here, we promote a dimer chain by applying two mutually-perpendicular ac electric fields, and obtain an effective two-dimensional Hamiltonian in the low-frequency regime. We thereby derive quantum Floquet anomalous Hall (QFAH) conductance and then find a quantized ratchet effect in the resulting current along the chain. Our further analysis shows that these originate from the electric fields only. This lengthwise quantized ratchet effect without magnetic field should be useful to designing novel high-performance electronic applications., 5.3 pages, 5 figures

Periodically driven systems can host many interesting and intriguing phenomena. The irradiated two-dimensional Dirac systems, driven by circularly polarized light, are the most attractive thanks to intuitive physical view of the absorption and emission of photon near Dirac cones. Here, we assume that the light is incident in the two-dimensional plane, and choose to treat the light-driven Dirac systems by making a unitary transformation to capture the photon-mediated electronic correlation effects, instead of using usual Floquet theory. In this approach, the electron-photon interaction terms can be cancelled out and the resultant effective electron-electron interactions can produce important effects. These effective interactions will produce a topological band structure in the case of 2D Fermion system with one Dirac cone, and can lift the energy degeneracy of the Dirac cones for graphene. This method can be applicable to similar light-driven Dirac systems to investigate photon-mediated electronic effects in them., Comment: 5 pages, 4 figures

Manganese oxides are good candidates of strongly correlated electron materials due to the uniqueness of electronic structure of manganese and the mobility of oxygen among lattice sites under external impacts. Here, we used electron beam as the excitation source to explore the structural evolution of YMnO3 and identified a new phase under the radiation of electron beam in the transmission electron microscope. Analyses of the electron energy-loss spectra reveal that this phase originates from ordered oxygen vacancy. We applied the first principles calculation to pick out the optimized stable structure with a lower polarization, and verified its correctness by electron diffraction and image simulations. Analyses of density of states indicate that weak Y–O covalence is favorable for the existence of ferroelectricity, supporting the electrostatic nature of ferroelectricity in the YMnO3.

It is highly desirable to combine the full spin polarization of carriers with modern semiconductor technology for spintronic applications. For this purpose, one needs good crystalline ferromagnetic (or ferrimagnetic) semiconductors with high Curie temperatures. Rutile CrO$_2$ is a half-metallic spintronic material with Curie temperature 394 K and can have nearly-full spin polarization at room temperature. Here, we find through first-principles investigation that when a biaxial compressive stress is applied on rutile CrO$_2$, the density of states at the Fermi level decreases with the in-plane compressive strain, there is a structural phase transition to an orthorhombic phase at the strain of -5.6\%, and then appears an electronic phase transition to a semiconductor phase at -6.1\%. Further analysis shows that this structural transition, accompanying the tetragonal symmetry breaking, is induced by the stress-driven distortion and rotation of the oxygen octahedron of Cr, and the half-metal-semiconductor transition originates from the enhancement of the crystal field splitting due to the structural change. Importantly, our systematic total-energy comparison indicates the ferromagnetic Curie temperature remains almost independent of the strain, near 400 K. This biaxial stress can be realized by applying biaxial pressure or growing the CrO$_2$ epitaxially on appropriate substrates. These results should be useful for realizing full (100\%) spin polarization of controllable carriers as one uses in modern semiconductor technology., Comment: 7 pages, 7 figures

BiFeO$_3$ is the most famous multiferroic material, but it has no strong spontaneous magnetization due to its antiferromagnetism. Here we show that giant ferroelectric polarization and strong spontaneous magnetization can be both realized in double perovskite Bi$_2$FeMoO$_6$ with R3 (\#146) space group based on BiFeO$_3$. Our first-principles phonon spectra establishes that this multiferroic R3 phase is stable. Our systematic calculations show that it is a spin-polarized semiconductor with gap reaching to 0.54 eV and has a strong ferroelectric polarization of 85$\mu$C/cm$^2$. This ferroelctricity is comparable with that of BiFeO$_3$, but here obtained is a strong ferrimagnetism with net magnetic moment of 2$\mu_B$ per formula unit and Curie temperature of 650 K. Both ferroelectric polarization and magnetic easy axis are shown to be in pseudocubic [111] orientation. Our further analysis shows that the macroscopic spontaneous magnetization can be deterministically reversed through a three-step path by external electric field. Therefore, we believe that this Bi$_2$FeMoO$_6$ material can be used to design new multifunctional materials and achieve high-performance devices., Comment: 7 pages, 3 figures

Using Floquet theory, we illustrate that Floquet Weyl fermions can be created in three-dimensional stacked graphene systems irradiated by circularly polarized light. One or two semi-Dirac points can be formed due to overlapping of Floquet subbands. Each pair of Weyl points have a two-component semi-Dirac point parent, instead of a four-component Dirac point parent. Decreasing the light frequency will make the Weyl points move in the momentum space, and the Weyl points can approach to the Dirac points when the frequency becomes very small. The frequency-amplitude phase diagram is worked out. It is shown that there exist Fermi arcs in the surface Brillouin zones in semi-infinitely stacked and finitely multilayered graphene systems irradiated by circularly polarized light. The Floquet Weyl points emerging due to the overlap of Floquet subbands provide a new platform to study Weyl fermions.

Excellent two-dimensional electrode materials can be used to design high-performance alkali-metal-ion batteries. Here, we propose ReN$_2$ monolayer as a superior two-dimensional material for sodium-ion batteries. Total-energy optimization results in a buckled tetragonal structure for ReN$_2$ monolayer, and our phonon spectrum and elastic moduli prove its dynamical and mechanical stability. Further investigation shows that it is metallic and still keep metallic feature after the adsorption of Na or K atoms, its lattice parameter changes by only 3.2\% or 3.8\% after absorption of Na or K atoms. Our study shows that its maximum capacity reaches 751 mA h/g for Na-ion batteries or 250 mA h/g for K-ion batteries, and its diffusion barrier is only 0.027 eV for Na atom or 0.127 eV for K atom. The small lattice change, high storage capacity, metallic feature, and extremely low ion diffusion barriers make the ReN$_2$ monolayer become superior electrode materials for Na-ion rechargeable batteries with ultrafast charging/discharging processes., 8 pages, 5 figures. arXiv admin note: text overlap with arXiv:1612.02748

A ternary ferrimagnetic half-metal, constructed through substituting 25% Fe for Mn in zincblende semiconductor MnTe, is predicted in terms of accurate first-principles calculations. It has a large half-metallic (HM) gap of 0.54eV and its ferrimagnetic order is very stable against other magnetic fluctuations. The HM ferrimagnetism is formed because the complete moment compensation in the antiferromagnetic MnTe is replaced by an uncomplete one in the Fe-substituted MnTe. This should make a novel approach to new HM materials. The half-metal could be fabricated because Fe has good affinity with Mn, and useful for spintronics.

Orthorhombic GdFeO$_3$ has attracted considerable attention in recent years because its magnetic structure is similar to that in the well-known BiFeO$_3$ material. We investigate electronic structure, magnetism, and optical properties of the orthorhombic GdFeO$_3$ in terms of density-functional-theory calculations. The modified Becke-Johnson (mBJ) exchange potential is adopted to improve on the description of the electronic structure. Our calculation show that the G-type antiferromagnetic (G-AFM ordering of Fe spins) phase of orthorhombic GdFeO$_3$ is stable compared to other magnetic phases. The semiconductor gap calculated with mBJ, substantially larger than that with GGA, is in good agreement with recent experimental values. Besides, we also investigate effect of the spin-orbit coupling on the electronic structure, and calculate with mBJ the complex dielectric functions and other optical functions of photon energy. The magnetic exchange interactions are also investigated, which gives a Neel temperature close to experimental observation. For comparison towards supporting our results, we study the electronic structure of rhombohedral (R3c) BiFeO$_3$ with mBJ. These lead to a satisfactory theoretical understanding of the electronic structure, magnetism, and optical properties of orthorhombic GdFeO$_3$ and can help elucidate electronic structures and optical properties of other similar materials., Comment: 8 pages, 5 figures

Since the advent of graphene, two-dimensional (2D) materials become very attractive and there is growing interest to explore new 2D beyond graphene. Here, through density functional theory (DFT) calculations, we predict 2D wide-band-gap II-V semiconductor materials of M$_3$X$_2$ (M=Zn, Cd and X=N, P, As) with a dilated graphene-like honeycomb structure. The structure features that the group-V X atoms form two X-atomic planes symmetrically astride the centering group-IIB M atomic plane. The 2D Zn$_3$N$_2$, Zn$_3$P$_2$, and Zn$_3$As$_2$ are shown to have direct band gaps of 2.87, 3.81, and 3.55 eV, respectively, and the 2D Cd$_3$N$_2$, Cd$_3$P$_2$, and Cd$_3$As$_2$ exhibit indirect band gaps of 2.74, 3.51, and 3.29 eV, respectively. Each of the six 2D materials is shown to have effective carrier (either hole or electron) masses down to $0.03\sim 0.05$ $m_0$. The structural stability and feasibility of experimental realization of these 2D materials has been shown in terms of DFT phonon spectra and total energy comparison with related existing bulk materials. On the experimental side, there already are many similar two-coordinate structures of Zn and other transition metals in various organic materials, which can be considered to support our DFT prediction. Therefore, these 2D semiconductors can enrich the family of 2D electronic materials and may have promising potential for achieving novel transistors and optoelectronic devices., Comment: 6 pages, 5 figures

It is important to spintronics to achieve fully-spin-polarized magnetic materials that are stable and can be easily fabricated. Here, through systematical density-functional-theory investigations, we achieve high and even full spin polarization for carriers in the ground-state phase of CrTe by applying tensile biaxial stress. The resulting strain is tensile in the xy plane and compressive in the z axis. With the in-plane tensile strain increasing, the ferromagnetic order is stable against antiferromagnetic fluctuations, and a half-metallic ferromagnetism is achieved at an in-plane strain of 4.8%. With the spin-orbit coupling taken into account, the spin polarization is equivalent to 97% at the electronic phase transition point, and then becomes 100.0% at the in-plane strain of 6.0%. These make us believe that the full-spin-polarized ferromagnetism in this stable and easily-realizable hexagonal phase could be realized soon, and applied in spintronics., Comment: 5 pages, 5 figures

The negatively charged nitrogen-vacancy (NV) center spin in diamond can be used to realize quantum computation and to sense magnetic fields. Its spin triplet consists of three levels labeled with its spin z-components of +1, 0, and -1. Without external field, the +1 and -1 states are degenerate and higher than the 0 state due to the zero-field splitting. By taking the symmetrical and anti-symmetrical superpositions of the +1 and -1 states as our qubit basis, we obtain exact evolution operator of the NV center spin under time-dependent magnetic field by mapping the three-level system on time-dependent quantum two-level systems with exact analytical solutions. With our exact evolution operator of the NV center spin including three levels, we show that arbitrary qubits can be prepared from the starting 0 state and arbitrary rapid quantum logic gates of these qubits can be realized with magnetic fields. In addition, it is made clear that the typical quantum logic gates can be accomplished within a few nanoseconds and the fidelity can be very high because only magnetic field strength needs to be controlled in this approach. These results should be useful to realizing quantum computing with the NV center spin systems in diamond and exploring other effects and applications., Comment: 7 pages including 3 figures

We study hard photon production in a chemically equilibrating quark-gluon plasma at finite baryon density, and find that the effect of the system evolution on the photon production and large contribution of the bremsstrahlung and Compton qg -> gamma q processes make the total photon yield as a strongly increasing function of the initial quark chemical potential. (c) 2005 Elsevier B.V. All rights reserved.

It has been experimentally established that magnetic adatoms on surfaces can be arranged to form antiferromagnetic quantum spin chains with strong uniaxial anisotropy and Neel states in such spin systems can be used to realize information storage. Here, we investigate eigen states, quantum spin dynamics, and life times of Neel states in short antiferromagnetic quantum spin chains with strong uniaxial anisotropy on the basis of numerical exact diagonalization method. We show rigorously that as long as the uniaxial anisotropy is very strong, the ground state and the first excitation state, being nearly degenerate, are safely separated from the other states and thus dominate the quantum dynamics of the Neel states. Through further numerical analysis, we achieve a powerful life-time expression of the Neel states for arbitrary spin and model parameters. It is interesting that for the famous Fe adatom chains on Cu$_2$N surface, 14 or 16 Fe adatoms are enough to obtain a practical long life-time for Neel state storage of information. These should be applicable to other similar antiferromagnetic spin systems for atomic-scale antiferromagnetic spintronics., Comment: 6 pages including 5 figures

It has been proposed that antiferromagnetic Fe adatom spins on semiconductor Cu-N surfaces can be used to store information [S. Loth {\it et al}, Science \textbf{335}, 196 (2012)]. Here, we investigate spin dynamics of such antiferromagnetic systems through Monte Carlo simulations. We find out the temperature and size laws of switching rates of N\'{e}el states and show that the N\'{e}el states can become stable enough for the information storage when the number of spins reaches to one or two dozens of the Fe spins. We also explore promising methods for manipulating the N\'{e}el states. These could help realize information storage with such antiferromagnetic spin systems., Comment: 5 pages including 5 figures

For decades research on thin-film growth has attracted a lot of attention as these kinds of materials have the potential in new generation device application. It is known that the nuclei at initial stage of the islands are more stable than others and certain atoms are inert while others are active. In this paper, we will show that, when a surfactant layer is used to mediate the growth, a counter-intuitive fractal-to-compact island shape transition can be induced by increasing deposition flux or decreasing growth temperature. Specifically, we introduce a reaction-limited aggregation (RLA) theory, where the physical process controlling the island shape transition is the shielding effect of adatoms stuck to stable islands on incoming adatoms. Also discussed are the origin of a transition from triangular to hexagonal then to inverted triangular and the decay characteristics of 3D islands on surface, and connections of our unique predictions with recent experiments. Furthermore, we will present a novel idea to make use of the condensation energy of adatoms to control the island evolution along special direction.

Fast quantum spin manipulation is needed to design spin-based quantum logic gates and other quantum applications. Here, we construct exact evolution operator of the nitrogen-vacancy-center (NV) spin in diamond under external magnetic fields and investigate the nonadiabatic geometric phases, both cyclic and non-cyclic, in these fast-manipulated NV spin systems. It is believed that the nonadiabatic geometric phases can be measured in future experiments and these fast quantum manipulations can be useful in designing spin-based quantum applications., Comment: 5 pages, 4 figures

The energy spectra of heavy quark bound states are analyzed by using different quark binding potentials. The critical screening masses for J/Psi dissociation are calculated. The leptonic decay width of J/Psi in the hot and dense matter is obtained. (C) 1998 Published by Elsevier Science B.V. All rights reserved.

Here, a dynamical Monte-Carlo (DMC) method is used to study temperature-dependent dynamical magnetization of famous Mn2Ni system as typical example of single-chain magnets with strong magnetic anisotropy. Simulated magnetization curves are in good agreement with experimental results under typical temperatures and sweeping rates, and simulated coercive fields as functions of temperature are also consistent with experimental curves. Further analysis indicates that the magnetization reversal is determined by both thermal-activated effects and quantum spin tunnelings. These can help explore basic properties and applications of such important magnetic systems., Comment: 4 Pages, 3 figures

We predict through our first-principles calculations that four double perovskite oxides of Bi2ABO6 (AB = FeMo, MnMo, MnOs, CrOs) are half-metallic ferrimagnets. Our calculated results shows that the four optimized structures have negative formation energy, from -0.42 to -0.26 eV per formula unit, which implies that they could probably be realized. In the case of Bi2FeMoO6, the half-metallic gap and Curie temperature are predicted to reach to 0.71 eV and 650 K, respectively, which indicates that high spin polarization could be kept at high temperatures far beyond room temperature. It is believed that some of them could be synthesized soon and would prove useful for spintronic applications., Comment: 4 pages, 3 figures

We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F. Tran and P. Blaha, Phys. Rev. Lett. 102, 226401 (2009)] to investigate the electronic structures of zincblende transition-metal (TM) pnictides and chalcogenides akin to semiconductors. Our results show that this potential does not yield visible changes in wide TM d-t_{2g} bands near the Fermi level, but makes the occupied minority-spin p-bands lower by 0.25~0.35 eV and the empty (or nearly empty) minority-spin e_g bands across the Fermi level higher by 0.33~0.73 eV. Consequently, mBJLDA, having no atom-dependent parameters, makes zincblende MnAs become a truly half-metallic (HM) ferromagnet with a HM gap (the key parameter) 0.318eV, being consistent with experiment. For zincblende MnSb, CrAs, CrSb, CrSe, or CrTe, the HM gap is enhanced by 19~56% compared to LDA and generalized gradient approximation results. The improved HM ferromagnetism can be understood in terms of the mBJLDA-enhanced spin exchange splitting., 6 pages, 5 figures

In this paper, we combine thermal effects with Landau-Zener (LZ) quantum tunneling effects in a dynamical Monte Carlo (DMC) framework to produce satisfactory magnetization curves of single-molecule magnet (SMM) systems. We use the giant spin approximation for SMM spins and consider regular lattices of SMMs with magnetic dipolar interactions (MDI). We calculate spin reversal probabilities from thermal-activated barrier hurdling, direct LZ tunneling, and thermal-assisted LZ tunnelings in the presence of sweeping magnetic fields. We do systematical DMC simulations for Mn$_{12}$ systems with various temperatures and sweeping rates. Our simulations produce clear step structures in low-temperature magnetization curves, and our results show that the thermally activated barrier hurdling becomes dominating at high temperature near 3K and the thermal-assisted tunnelings play important roles at intermediate temperature. These are consistent with corresponding experimental results on good Mn$_{12}$ samples (with less disorders) in the presence of little misalignments between the easy axis and applied magnetic fields, and therefore our magnetization curves are satisfactory. Furthermore, our DMC results show that the MDI, with the thermal effects, have important effects on the LZ tunneling processes, but both the MDI and the LZ tunneling give place to the thermal-activated barrier hurdling effect in determining the magnetization curves when the temperature is near 3K. This DMC approach can be applicable to other SMM systems, and could be used to study other properties of SMM systems., Phys Rev B, accepted; 10 pages, 6 figures

We propose a nonequilibrium Monte Carlo (MC) approach to explore nonequilibrium dynamical ferromagnetism of interacting single molecule magnets (SMMs). Both quantum spin tunneling and thermally activated spin reversal are successfully implemented in the same MC simulation framework. Applied to a typical example, this simulation method satisfactorily reproduces experimental magnetization curves with experimental parameters. Our results show that both quantum and classical effects are essential to determine the hysteresis behaviors. This method is effective and reliable to gain deep insights into SMMs., 3 pages

Using a nonequilibrium Monte Carlo method suitable to nanomagnetism, we investigate representative systems of interacting sub-10nm grained nanomagnets with large uniaxial anisotropy. Various magnetization memory and aging effects are found in such systems. We explain these dynamical effects using the distributed relaxation times of the interacting nanomagnets due to their large anisotropy energies., Physics Letters A, in press

We investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs by using state-of-the-arts first-principles method. We find the magnetic ground-state by comparing the total energies among all the possible magnetic orders. Our calculated internal positions of Li and As are in good agreement with experiment. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, and the experimental fact that no magnetic phase transition has been observed at finite temperature is attributed to the tiny inter-layer spin coupling.

We use the state-of-the-arts density-functional-theory method to study various magnetic orders and their effects on the electronic structures of the FeSe. Our calculated results show that, for the spins of the single Fe layer, the striped antiferromagnetic orders with distortion are more favorable in total energy than the checkerboard antiferromagnetic orders with tetragonal symmetry, which is consistent with known experimental data, and the inter-layer magnetic interaction is very weak. We investigate the electronic structures and magnetic property of the distorted phases. We also present our calculated spin coupling constants and discuss the reduction of the Fe magnetic moment by quantum many-body effects. These results are useful to understand the structural, magnetic, and electronic properties of FeSe, and may have some helpful implications to other FeAs-based materials.

On the experimental side, ${\text{BaFe}}_{2}{\text{As}}_{2}$ without doping has been made superconducting by applying appropriate pressure (2--6 GPa). Here, we use a full-potential linearized augmented plane-wave method within the density-functional theory to investigate the effect of pressure on its crystal structure, magnetic order, and electronic structure. Our calculations show that the striped antiferromagnetic order observed in experiment is stable against pressure up to 13 GPa. Calculated antiferromagnetic lattice parameters are in good agreements with experimental data, while calculations with nonmagnetic state underestimate Fe-As bond length and $c$-axis lattice constant. The effects of pressure on crystal structure and electronic structure are investigated for both the antiferromagnetic state and the nonmagnetic one. We find that the compressibility of the antiferromagnetic state is quite isotropic up to about 6.4 GPa. With increasing pressure, the ${\text{FeAs}}_{4}$ tetrahedra are hardly distorted. We observe a transition of Fermi-surface topology in the striped antiferromagnetic state when the compression of volume is beyond 8% (or pressure 6 GPa), which corresponds to a large change in $c/a$ ratio. These first-principles results should be useful to understand the antiferromagnetism and electronic states in the FeAs-based materials and may have some useful implications to the superconductivity.

High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving the high-temperature ferromagnetism in good samples. Motivated by these experimental advances, we use a full-potential density-functional-theory method and supercell approach to investigate N defects and their effects on ferromagnetism of (Al,Cr)N with N vacancies (V-N). We investigate the structural and electronic properties of V-N, single Cr atom, Cr-Cr atom pairs, Cr-V-N pairs, and so on. In each case, the most stable structure is obtained by comparing different atomic configurations optimized in terms of the total energy and the force on every atom, and then it is used to calculate the defect formation energy and study the electronic structures. Our total-energy calculations show that the nearest substitutional Cr-Cr pair with the two spins in parallel is the most favorable and the nearest Cr-V-N pair makes a stable complex. Our formation energies indicate that V-N regions can be formed spontaneously under N-poor condition because the minimal V-N formation energy equals -0.23 eV or Cr-doped regions with high enough concentrations can be formed under N-rich condition because the Cr formation energy equals 0.04 eV, and hence real Cr-doped AlN samples are formed by forming some Cr-doped regions and separated V-N regions and through subsequent atomic relaxation during annealing. Both of the single Cr atom and the N vacancy create filled electronic states in the semiconductor gap of AlN. N vacancies enhance the ferromagnetism by adding mu(B) to the Cr moment each but reduce the ferromagnetic exchange constants between the spins in the nearest Cr-Cr pairs. These calculated results are in agreement with experimental observations and facts of real Cr-doped AlN samples and their synthesis. Our first-principles results are useful to elucidate the mechanism for the ferromagnetism and to explore high-performance Cr-doped AlN diluted magnetic semiconductors.

We propose a two-dimensional phase-field-crystal model for the (2$\times$1)-(1$\times$1) phase transitions of Si(001) and Ge(001) surfaces. The dimerization in the 2$\times$1 phase is described with a phase-field-crystal variable which is determined by solving an evolution equation derived from the free energy. Simulated periodic arrays of dimerization variable is consistent with scanning-tunnelling-microscopy images of the two dimerized surfaces. Calculated temperature dependence of the dimerization parameter indicates that normal dimers and broken ones coexist between the temperatures describing the charactristic temperature width of the phase-transition, $T_L$ and $T_H$, and a first-order phase transition takes place at a temperature between them. The dimerization over the whole temperature is determined. These results are in agreement with experiment. This phase-field-crystal approach is applicable to phase-transitions of other reconstructed surface phases, especially semiconductor $n\times$1 reconstructed surface phases., 10 pages with 4 figures included

We propose a natural two-speed model for the phase dynamics of Si(111) 7x7 phase transition to high-temperature unreconstructed phase. We formulate the phase dynamics by using phase-field method and adaptive mesh refinement. Our simulated results show that a 7x7 island decays with its shape kept unchanged, and its area decay rate is shown to be a constant increasing with its initial area. Low-energy electron microscopy experiments concerned are explained, which confirms that the dimer chains and corner holes are broken first in the transition, and then the stacking fault is remedied slowly. This phase-field method is a reliable approach to phase dynamics of surface phase transitions.

The tight-binding Stoner model of band magnetism is generalized to account for local charge neutrality by working within the tight-binding-bond (TBB) representation of the binding energy. We show that the analytic forces within this TBB Stoner model take a very simple form because neither the renormalization in the on-site energies due to local charge neutrality nor the change in local magnetic moments due to atomic displacement enters explicitly. This d band TBB Stoner model is found to reproduce qualitatively the variations in local moments on and around point defects that are predicted by first principles density functional theory. In agreement with experiments, the formation energies show that the most stable self-interstitial defect is the 110 dumbbell. © 2005 The American Physical Society.

An accurate density-functional method is used to study systematically half-metallic ferromagnetism and stability of zincblende phases of 3d-transition-metal chalcogenides. The zincblende CrTe, CrSe, and VTe phases are found to be excellent half-metallic ferromagnets with large half-metallic gaps (up to 0.88 eV). They are mechanically stable and approximately 0.31-0.53 eV per formula unit higher in total energy than the corresponding nickel-arsenide ground-state phases, and therefore would be grown epitaxially in the form of films and layers thick enough for spintronic applications., Comment: 4 pages with 4 figures included

Using the accurate first-principle method within density-functional theory, we systematically study CrSb in the zincblende (zb) structure. The zb CrSb is predicted of robust half-metallic ferromagnetism (HMFM) with a magnetic moment of 3.000 $\mu_B$ per formula. It is much better than other zb compounds with HMFM because its spin-flip gap reaches 0.774 eV at the equilibrium volume and persists nonzero with its volume changing theoretically from -21% to +60%. It is found there may be a common mechanism for the HMFM in all the zb Cr- and Mn-pnictides. Since being compatible with the III-V semiconductors, this excellent HMFM of the zb CrSb should be useful in spin electronics and other applications., Comment: 4 pages 3 figs

Rutile CrO2 is the most important half-metallic material with nearly 100% spin polarization at the Fermi level, and rutile TiO2 is a wide-gap semiconductor with many applications. Here we show through first-principles investigation that a single-unit-cell CrO2 layer on rutile TiO2 (001) surface is ferromagnetic and semiconductive with a gap of 0.54 eV, and its electronic state transits abruptly to a typical metallic state when an electrical field is applied. Consequently, this makes an interesting electrical switching effect which may be useful in designing spintronic devices., Comment: 4 pages, 5 figures

We study the spin-$s$ quantum Heisenberg antiferromagnetic models in a magnon theory free of any unphysical magnon state. Because the unphysical magnon states are completely removed in the magnon Hamiltonians and during the approximation process, we derive spin-s (s>1/2) reliable Neel temperature $T_N$ and reasonable sublattice magnetization unified for $T\leq T_N$., 4 papges with 2 figures included, revtex