Striped antiferromagnetic order and electronic properties of stoichiometric LiFeAs from first-principles calculations

We use state-of-the-arts first-principles method to investigate the structural, electronic, and magnetic properties of stoichiometric LiFeAs. We optimize fully all the structures, including lattice constants and internal position parameters, for different magnetic orders. We find the magnetic ground state by comparing the total energies among all the possible magnetic orders. Our calculated lattice constants and As internal position are in good agreement with experiment. The experimental fact that no magnetic phase transition has been observed at finite temperature can be attributed to the tiny inter-layer spin coupling. Our results show that stoichiometric LiFeAs has almost the same striped antiferromagnetic spin order as other FeAs-based parent compounds and tetragonal FeSe do, which may imply that all Fe-based superconductors have the same mechanism of superconductivity.     

Tuning the magnetic and electronic properties of strontium titanate by carbon doping

The magnetic and electronic properties of strontium titanate with different carbon dopant configurations are explored using first-principles calculations with a generalized gradient approximation (GGA) and the GGA+U approach. Our results show that the structural stability, electronic properties and magnetic properties of C-doped SrTiO₃ strongly depend on the distance between carbon dopants. In both GGA and GGA+U calculations, the doping structure is mostly stable with a nonmagnetic feature when the carbon dopants are nearest neighbors, which can be ascribed to the formation of a C–C dimer pair accompanied by stronger C–C and weaker C–Ti hybridizations as the C–C distance becomes smaller. As the C–C distance increases, C-doped SrTiO₃ changes from an n-type nonmagnetic metal to ferromagnetic/antiferromagnetic half-metal and to an antiferromagnetic/ferromagnetic semiconductor in GGA calculations, while it changes from a nonmagnetic semiconductor to ferromagnetic half-metal and to an antiferromagnetic semiconductor using the GGA+U method. Our work demonstrates the possibility of tailoring the magnetic and electronic properties of C-doped SrTiO₃, which might provide some guidance to extend the applications of strontium titanate as a magnetic or optoelectronic material.     

La$lt;sub$gt;0.4$lt;/sub$gt;Ca$lt;sub$gt;0.6$lt;/sub$gt;MnO$lt;sub$gt;3$lt;/sub$gt;中Mn-位Fe和Cr掺杂对磁性质的影响

研究了Fe和Cr掺杂对La_0.4Ca_0.6MnO₃ 中电荷有序反铁磁基态的调控作用. 磁性质的测量结果表明, 两种离子掺杂均能有效抑制原型样品中的长程电荷有序相, 但是Fe离子掺杂样品均具有反铁磁的基态, 而Cr掺杂样品中则出现了显著的铁磁性. 结合电输运测量结果显示, Cr掺杂引起的铁磁态同时具有金属性, 表明其中是电子双交换作用占主导. 对比两种掺杂离子的电子结构发现, Cr离子空的e_g电子轨道促进了电子双交换作用, 而Fe掺杂则只是引入了不同的自旋交换作用, 导致自旋无序. 关键词： 磁性氧化物 反铁磁     

Correction: Ab initio study of anisotropic mechanical and electronic properties of strained carbon-nitride nanosheet with interlayer bonding

The magnetic and electronic properties of strontium titanate with different carbon dopant configurations are explored using first-principles calculations with a generalized gradient approximation (GGA) and the GGA+U approach. Our results show that the structural stability, electronic properties and magnetic properties of C-doped SrTiCO₃ strongly depend on the distance between carbon dopants. In both GGA and GGA+U calculations, the doping structure is mostly stable with a nonmagnetic feature when the carbon dopants are nearest neighbors, which can be ascribed to the formation of a C-C dimer pair accompanied by stronger C-C and weaker C-Ti hybridizations as the C-C distance becomes smaller. As the C-C distance increases, C-doped SrTiCO₃ changes from an n-type nonmagnetic metal to ferromagnetic/antiferromagnetic half-metal and to an antiferromagnetic/ferromagnetic semiconductor in GGA calculations, while it changes from a nonmagnetic semiconductor to ferromagnetic half-metal and to an antiferromagnetic semiconductor using the GGA+U method. Our work demonstrates the possibility of tailoring the magnetic and electronic properties of C-doped SrTiO₃, which might provide some guidance to extend the applications of strontium titanate as a magnetic or optoelectronic material.

     

Magnetism induced by nonmagnetic dopants in zinc-blende SiC: First-principle calculations

Magnetism induced by the nonmagnetic dopants in the zinc-blende SiC (3C-SiC) is investigated by first-principle calculations. The atoms of the first 20 elements in the periodic table except inert gas are used to replace either Si or C atoms as dopants. We find that some nonmagnetic substitutional dopants (mainly the Group IA, Group IIA, Group IIIB, and Group VIIB elements) prefer the spin-polarized ground states with local magnetic moments. In general, the condition for obtaining the local magnetic moments and the magnetic ground state requires that the dopants are p-type and have large electronegativity difference from the neighboring host atoms. The magnetic moments can be tuned over a range between 1 μ B and 3 μ B by doping with the nonmagnetic elements. The nearest-neighbor exchange couplings J 0 between the local magnetic moments are quite large and the codoping method is proposed to increase the dopant concentration. These imply that the nonmagnetic doping in SiC may exhibit collective magnetism. Moreover, the Group IIA Mg and Ca atoms substituting the preferred Si atoms favor the ferromagnetic ground states with the half-metallic electronic properties, which suggests that Mg or Ca substitutional doping on the Si sites in SiC could be a potential route to fabricating the diluted magnetic semiconductors.     

Distorted magnetic orders and electronic structures for FeSe under pressure

We have studied various magnetic orders and electronic properties as well as pressure-induced effects on FeSe by using density functional theory with combination of Hubbard Model. We find that the Fe spins in striped antiferromagnetic orders with the broken symmetry are more stable in energy than the checkerboard antiferromagnetic ones with tetragonal symmetry. The electronic properties revealed that the enhanced metallic and the suppressed magnetism caused by quantum many-body effects would be the origin for the occurrence of pressure-induced superconductivity in FeSe system, which indicate that the superconductivity of FeSe system showed a closed relationship with the magnetism and its spin fluctuation. These results are useful in understanding the structural, magnetic and electronic properties of FeSe under pressure.     

Tuning the electronic and magnetic properties of the Si nanoribbons through dangling bond

Combined with three spin configurations, the effects of the dangling bonds on the electronic and magnetic properties of both zigzag edge and armchair edge Si nanoribbions (ZSiNR and ASiNR) have been investigated systematically by the first-principles calculations in the local spin-density function theory. The dangling bonds at one edge or both edges make ZSiNR to transform from ferromagnetic state of the perfect ZSiNR to antiferromagnetic state. However, the dangling bonds at one edge and both edges make ASiNR to transform from nonmagnetic semiconductor of the perfect ASiNR to ferromagnetic and antiferromagnetic metals, respectively. Furthermore, the magnetic moment of the ferromagnetic state increases for the perfect bare one edge and bare both edges successively for either ZSiNR or ASiNR.     

Origin of the 150-K anomaly in LaFeAsO: competing antiferromagnetic interactions, frustration, and a structural phase transition

From all-electron fixed-spin-moment calculations we show that ferromagnetic and checkerboard antiferromagnetic ordering in LaFeAsO are not stable and the stripe antiferromagnetic configuration with M(Fe)=0.48 microB is the only stable ground state. The main exchange interactions between Fe ions are large, antiferromagnetic, and frustrated. The magnetic stripe phase breaks the tetragonal symmetry, removes the frustration, and causes a structural distortion. These results successfully explain the magnetic and structural phase transitions in LaFeAsO recently observed by neutron scattering. The presence of competing strong antiferromagnetic exchange interactions suggests that magnetism and superconductivity in doped LaFeAsO may be strongly coupled, much like in the high-T(c) cuprates.     

First-principles study of pressure effects on and

We have performed first-principles calculations to investigate the pressure effects on CaFe₂As₂ and BaFe₂As₂. Our calculations show that in CaFe₂As₂, the orthorhombic structure transforms to a collapsed tetragonal structure at 0.4 GPa with a volume collapse of 9.5%, which is in agreement with experiments. Together with the structural phase transition, CaFe₂As₂ undergoes a magnetic transition from the stripe antiferromagnetic ordering to the nonmagnetic state. For BaFe₂As₂, we predict that the orthorhombic structure transforms to the tetragonal structure at 9.4 GPa. Unlike CaFe₂As₂, the magnetic moments of Fe ions in BaFe₂As₂ are not zero and the stripe antiferromagnetic ordering transforms to the checkerboard antiferromagnetic ordering together with the structural phase transition. The stability of the orthorhombic structure up to 9.4 GPa suggests that superconductivity and magnetism coexist in BaFe₂As₂.     

Ab initio study of the influence of nanoscale doping inhomogeneities in the phase separated state of La1-xCaxMnO3

The chemical influence in the phase separation phenomenon that occurs in perovskite manganites is discussed by means of ab initio calculations. Supercells have been used to simulate a phase separated state, that occurs at Ca concentrations close to the localized itinerant crossover. We have first considered a model with two types of magnetic ordering coexisting within the same compound. This is not stable. However, a non-isotropic distribution of chemical dopants is found to be the ground state. This leads to regions in the system with different effective concentrations, that would always accompany the magnetic phase separation at the same nanometric scale, with hole-rich regions being more ferromagnetic in character and hole-poor regions being in the antiferromagnetic region of the phase diagram, as long as the system is close to a phase crossover.     

Interacting antiferromagnetic droplets in quantum critical CeCoIn5

The heavy fermion superconductor CeCoIn5 can be tuned between superconducting and antiferromagnetic ground states by hole doping with Cd. Nuclear magnetic resonance data indicate that these two orders coexist microscopically with an ordered moment approximately 0.7 microB. As the ground state evolves, there is no change in the low-frequency spin dynamics in the disordered state. These results suggest that the magnetism emerges locally in the vicinity of the Cd dopants.     

Effect of a magnetic order on the phase stability of the parent chalcogenide compound FeSe

We present results of first-principle calculation of the electronic structure and phase stability of the parent compound of Fe-based superconductors, FeSe, in a magnetically ordered state. In particular, we investigate ferromagnetic (FM) and two different types of antiferromagnetic (AFM) configurations (with magnetic structure vectors (π, 0) and (π, π)). Our results for the total energy exhibit a two-minimum shape for the FM and a standard parabolic-like behavior for the AFM configurations. We find a remarkable reconstruction of the electronic structure near the M point of the Brillouin zone, which is accompanied with a rapid increase in magnetic moment upon expansion of the lattice volume. On that basis we propose that both the anomalous behavior of FeSe upon expansion of the lattice reported for the paramagnetic state [Leonov et al., Phys. Rev. Lett. 115, 106402 (2015)] and that obtained in the present work have a common origin.     

The synthesis, and crystal and magnetic structure of the iron selenide BaFe2Se3 with possible superconductivity at Tc = 11 K

We report on the synthesis of single crystals of BaFe(2)Se(3) and study their crystal and magnetic structures by means of synchrotron single-crystal x-ray and neutron powder diffraction. The crystal structure has orthorhombic symmetry and consists of double chains of FeSe(4) edge connected tetrahedra intercalated with barium. Below 240 K, long range spin-block checkerboard antiferromagnetic order is developed. The magnetic structure is similar to one observed in A(0.8)Fe(1.6)Se(2) (A = K, Rb or Cs) superconductors. The crystals exhibit a transition to the diamagnetic state with an onset transition temperature of T(c) ～ 11 K. Though we observe FeSe as an impurity phase (<0.8% mass fraction) it is not likely that the diamagnetism is attributable to the FeSe superconductor, which has T(c) ≈ 8.5 K.     

铁基化合物 SrFeAsF以及 Co掺杂超导体SrFe0.875Co0.125AsF的电子结构和磁性

采用基于密度泛函理论的全势线性缀加平面波方法,计算了 SrFeAsF 和 Co 掺杂超导体 SrFe_0875 Co_0.125AsF 的电子能带结构和磁性.结果表明,SrFeAsF 的基态构型为条状反铁磁结构,而 SrFe_0.875Co_0.125AsF 的条状反铁磁构型与棋盘形能量相差非常小,体系处于两种构型转变的临界值附近.由电子能带结构计算表明,Co掺杂引起FeAs杂化能带增宽,增强了d电子的平面巡游性,同时掺杂后 关键词： 铁基超导体 反铁磁序 掺杂 交换相互作用     

The phase diagram of the superconducting state of superconductor-band-antiferromagnet superlattices

The formation of the superconducting phase in short-period proximity-effect layered superlattices of the superconductor-band-antiferromagnetic-metal (SC/AF) type is studied. The exact solution of the Usadel equations is used to discuss the possibility of formation in such structures of a ground state in which the order parameters of the adjacent superconducting layers have opposite signs (the “π-phase”). The dependence of the superconducting transition temperature and the upper critical field normal to the layers on the lattice period, the intensity of magnetic interaction in the antiferromagnetic layer, and the state of the interface between the layers is examined. It is found that there exists a nonlinear dependence of the conditions for the appearance of the superconducting state in a layered SC/AF system on the system’s parameters. Finally, the conditions for the appearance of the superconducting phase in proximity-effect superlattices consisting of a superconductor with nonmagnetic, ferromagnetic, and antiferromagnetic metals are compared. Zh. éksp. Teor. Fiz. 111, 547–561 (February 1997)     

C、N、O掺杂CuBr和CuCl的电子结构和磁性的第一性原理研究

本文基于密度泛函理论(DFT)结合广义梯度近似(GGA),采用第一性原理的平面波赝势方法,探究非磁性sp元素(C、N和O)掺杂卤化物(Cu Cl和Cu Br)是否能诱导产生半金属铁磁性.通过计算体系总能量、能带、态密度和分态密度,分析了非磁性元素掺杂卤化物体系的电子结构和磁性;通过对材料加压,给出了体系铁磁性随压强变化的趋势并作了分析.最后计算显示,O和N掺杂能诱导Cu Cl产生稳定的半金属铁磁性,随着压强的增大Cu Cl0.75N0.25和Cu Cl0.75O0.25的铁磁性减弱最终发生磁相变由铁磁态(FM)转变为非铁磁态(NM).     

Magnetism in transition-metal-doped silicon nanotubes

Using first-principles density functional calculations, we show that hexagonal metallic silicon nanotubes can be stabilized by doping with 3d transition metal atoms. Finite nanotubes doped with Fe and Mn have high local magnetic moments, whereas Co-doped nanotubes have low values and Ni-doped nanotubes are mostly nonmagnetic. The infinite Si24Fe4 nanotube is found to be ferromagnetic with nearly the same local magnetic moment on each Fe atom as in bulk iron. Mn-doped nanotubes are antiferromagnetic, but a ferrromagnetic state lies only 0.03 eV higher in energy with a gap in the majority spin bands near the Fermi energy. These materials are interesting for silicon-based spintronic devices and other nanoscale magnetic applications.     

掺杂三角形硼氮片的锯齿型石墨烯纳米带的磁电子学性质

利用基于密度泛函理论的第一性原理方法,研究了三角形BN片掺杂的锯齿型石墨烯纳米带(ZGNR)的磁电子学特性.研究表明:当处于无磁态时,不同位置掺杂的ZGNR都为金属;当处于铁磁态时,随着杂质位置由纳米带的一边移向另一边时,依次可以实现自旋金属-自旋半金属-自旋半导体的变化过程,且只要不在纳米带的边缘掺杂,掺杂的ZGNR就为自旋半金属;当处于反铁磁态时,在中间区域掺杂的ZGNR都为自旋金属,而在两边缘掺杂的ZGNR没有反铁磁态.掺杂ZGNR的结构稳定,在中间区域掺杂时反铁磁态是基态,而在边缘掺杂时铁磁态为基态.研究结果对于发展基于石墨烯的纳米电子器件具有重要意义.     

Revealing antiferromagnetic order of the Fe monolayer on W(001): spin-polarized scanning tunneling microscopy and first-principles calculations

We prove that the magnetic ground state of a single monolayer Fe on W(001) is c(2x2) antiferromagnetic, i.e., a checkerboard arrangement of antiparallel magnetic moments. Real space images of this magnetic structure have been obtained with spin-polarized scanning tunneling microscopy. An out-of-plane easy magnetization axis is concluded from measurements in an external magnetic field. The magnetic ground state and anisotropy axis are explained based on first-principles calculations.     

Ferromagnetic clusters induced by a nonmagnetic random disorder in diluted magnetic semiconductors

In this work, we analyze the nonmagnetic random disorder leading to a formation of ferromagnetic clusters in diluted magnetic semiconductors. The nonmagnetic random disorder arises from randomness in the host lattice. Including the disorder to the Kondo lattice model with random distribution of magnetic dopants, the ferromagnetic–paramagnetic transition in the system is investigated in the framework of dynamical mean-field theory. At a certain low temperature one finds a fraction of ferromagnetic sites transiting to the paramagnetic state. Enlarging the nonmagnetic random disorder strength, the paramagnetic regimes expand resulting in the formation of the ferromagnetic clusters.