The relativistic density functional investigations on geometries,electronic and magnetic properties of Ir_n (n=1-13) clusters

The Ira （n=1-13） clusters are studied using the relativistic density functional method with generalized gradient approximation. A series of low-lying structures with different spin multiplicities have been considered. It is found that all the lowest-energy Ira （n=4-13） geometries prefer non-compact structures rather than compact structure growth pattern. And the cube structure is a very stable cell for the lowest-energy Ira （n 〉 8） clusters. The second-order difference of energy, the vertical ionization potentials, the electron affinities and the atomic average magnetic moments for the lowest-energy Ira geometries all show odd even alternative behaviours.

Effects of 3d-transition metal doping on the electronic and magnetic properties of one-dimensional diamond nanothread

The diamond nanothread(DNT), a new one-dimensional(1 D) full carbon sp3 structure that has been successfully synthesized recently, has attracted widespread attention in the carbon community. By using the first-principles calculation method of density functional theory(DFT), we have studied the effects of 3 d transition metal(TM) atomic doping on the electronic and magnetic properties of DNT. The results show that the spin-polarized semiconductor characteristics are achieved by doping Sc, V, Cr, Mn, and Co atoms in the DNT system. The magnetic moment ranges from 1.00 μB to 3.00 μB and the band gap value is from 0.35 e V to 2.54 e V. The Fe-doped DNT system exhibits spin-metallic state with a magnetic moment of 2.58 μB, while the Ti and Ni-doped DNT systems are nonmagnetic semiconductors. These results indicate that the 3 d TM atoms doping can modulate the electronic and magnetic properties of 1 D-DNT effectively, and the TM-doped DNT systems have potential applications in the fields of electronics, optoelectronics, and spintronics.

First-principles study on the structure, electronic and magnetic properties of HoSin （n=1-12, 20） clusters

The structure, electronic and magnetic properties of HoSin（n= 1 - 12, 20） clusters have been widely investigated by first-principles calculation method based on density flmctional theory （DFT）. From our calculation results, we find that for HoSin（n=1- 12） clusters except n = 7.10, the most stable structures are a replacement of Si atom in the corresponding pure Sin＋1 clusters by Ho atom. The doping of Ho atom makes the stability of Si clusters enhance remarkably, and HoSin（n = 2, 5, 8, 11） clusters are more stable than their neighboring clusters. The magnetic moment of Ho atom in HoSin （n = 1 - 12, 20） clusters mainly comes from of electron of tto, and never quenches.

Theoretical Study of the Structural, Electronic, and Magnetic Properties of Zirconium-doped Aluminum Clusters：AlnZr(n = 1～14)

The geometrical structures, stabilities, electronic and magnetic properties of AlnZr（n = 1~14） clusters have been systematically investigated using density functional theory. It is found that for the optimized clusters the zirconium atom prefers to remain on the surface, and the growth patterns are organized as follows： Zr substituted Aln＋1 clusters or Zr capped Aln clusters as well as Al added Aln-1Zr clusters. All doped clusters exhibit relatively larger average binding energies and magnetic behaviors compared with pure Aln＋1 counterpart. The calculated fragmentation energies and second-order difference of energies exhibit pronounced odd-even alternation behavior as a function of the cluster size when n = 3~13. In all AlnZr clusters, there exits internal hybridization in both Al and Zr atoms and charge transfer from Al to Zr atom, which reflects the strong interactions between the two kinds of atoms. The magnetic property analysis shows that the 4d electrons of Zr atom are the main origin for cluster magnetism.

Edge-Dependent Electronic and Magnetic Characteristics of Freestanding β_(12)-Borophene Nanoribbons

This work presents an investigation of nanoribbons cut from β_(12)-borophene sheets by applying the density functional theory. In particular, the electronic and magnetic properties of borophene nanoribbons(BNR) are studied. It is found that all the ribbons considered in this work behave as metals, which is in good agreement with the recent experimental results. β_(12)-BNR has significant diversity due to the existence of five boron atoms in a unit cell of the sheet. The magnetic properties of the ribbons are strongly dependent on the cutting direction and edge profile. It is interesting that a ribbon with a specific width can behave as a normal or a ferromagnetic metal with magnetization at just one edge or two edges. Spin anisotropy is observed in some ribbons, and the magnetic moment is not found to be the same in both edges in an antiferromagnetic configuration. This effect stems from the edge asymmetry of the ribbons and results in the breaking of spin degeneracy in the band structure. Our findings show that β_(12) BNRs are potential candidates for next-generation spintronic devices.

Density Functional Study on the Geometries and Magnetic Properties of Bimetallic Clusters:Au_nM^-(1≤n≤8;M=In,Tl)

The geometries, relative stabilities, energy gaps, binding energies, frequencies, electronic structures and magnetic properties of the AunM＂ clusters （l^n^8; M = In, TI） are systematically investigated by the first-principles method at the PW91PW91 level with the basis set of CEP-121G. The results show that doping with a single In/Tl atom can dramatically affect the ground-state geometries of gold clusters. The energy calculations show that the M-doped can enhance the stability of Aun＋（ clusters and change their chemical activities. NPA results show charge transfers occur among the atoms and valence electrons within one atom. The calculated energy gap shows the same odd-even alternation tendency with cluster size. Furthermore, both the total and local magnetic moments display an obvious even-odd alternation phenomenon with the increase of gold atoms.

Stability of small Ni-Ti bimetallic clusters studied by density functional theory

The low-energy structures and the electronic and the magnetic properties of small NinTin （n ： 1-6） and NimTin （1 ≤ n ≤ 4, 1≤m ≤ 4, n ≠m） clusters are investigated by performing all-electron calculations based on density functional theory. Ground states and several isomers near the ground states are determined for these clusters. The results indicate that the growth of small Ni,nTin clusters prefers to form rich Ti-Ni and Ti Ti bonds. When the percentage of titanium atoms is significantly greater than that of nickel atoms, the nickel atoms are most frequently found above the surface; in contrast, the titanium atoms prefer the bridging sites. A Mulliken spin population analysis indicates that the total spin of titanium-nickel clusters is not always zero.

First-principle investigation on perovskite La_(1-x)Eu_xGaO_3

The pseudopotential method has been used to investigate the structural, electronic and magnetic properties of La1-xEuxGaO3 （x = 0, 0.25, 0.5, 0.75, and 1） within the scheme of generalized gradient approximation. The spin-polarized calculations demonstrate that the ground state is an antiferromagnetic insulator for x ≤ 0.5, while it is ferromagnetic halfmetal at x 〉 0.5. The substitutions of magnetic Eu ions for non-magnetic La ions produce and strength spin polarization, which forcefully urges the system from the insulator to the half metal. Meanwhile, Eu doping strengthens a stoner mechanism for ferromagnetism of La1-xEuxGaO3 （x = 0.75 and 1）, which may lead to a rapid increasing in the total magnetic moment and therefore, antiferromagnetic-ferromagnetic transition happens.

Multiscale Approach for Unconventional Superconductors

The remarkable electromagnetic characteristics inherent in unconventional superconductors have catalyzed the advance-ment of numerous technological innovations,spanning from energy-efficient power transmission and high-field magnets to sensitive detectors and quantum computing systems.Central to the functionality of these applications lies the superconducting characteristics,which govern pivotal phenomena including Cooper pair formation and macroscopic phase coherence,resulting in the attainment of zero electrical resistance,complete diamagnetism,and the Josephson tunneling effect.The complex phases and orders in these ma-terials significantly alter their key electronic and magnetic properties,posing challenges in elucidating the underlying physics and further enhancing their functional capabilities.The multiscale approach,representing a useful strategy for understanding materials across diverse length scales using a variety of experimental tools,can reveal intricate details in real and reciprocal spaces,facilitating cross-validation.In this brief review,we introduce the principle of the multiscale approach along with examples demonstrating its efficacy in unraveling the electronic and magnetic properties of unconventional superconductors.