Properties Of 3d Transition Metals Research Articles

A systematic DFT study of the structural, electronic and magnetic properties of 3d transition metal based double perovskites Rb2MCl6 (M = V, Cr, Mn)

Transition-metal-based halide double perovskites constitute a new fascinating playground for investigating the deep relationship between the crystal structure, unique physical properties and their promising applications. Among these halides, Rb2MCl6 are attractive compounds since they show ferromagnetic, half-metallic (HM) and semiconductor natures due to the M-site substitution effect. In this work, we have studied the structural, thermodynamic, magnetic and electronic properties of perovskites Rb2MCl6 (M = V, Cr, Mn). Theoretically, the current investigations have relied heavily on Wien2k computational code, which exploits the density functional theory (DFT) based on generalized gradient approximation (GGA). Herein, we analyzed the effect of M-3d on the core physical properties of Rb2MCl6. We found that all Rb2MCl6 compounds are stable and crystallize in the face-centered cubic (fcc; Fm-3m) structure. The electronic band structures and density of states indicate that Rb2MCl6 compounds exhibit HM nature for (M = V and Cr), and semiconductor behavior for (M = Mn). The direct band-gap for HM cases is found to be in the spin-down with 2.128eV (M = V) and 2.111eV (M = Cr), whereas (M = Mn)-based semiconductor compound shows a band-gap of 1.264eV in spin-up and 1.701eV in spin-down. The magnetic properties confirm that perovskites Rb2MCl6 are ferromagnetic (FM) materials with an integer total magnetic moment of 1.0 µB, 2.0 µB and 3.0 µB, respectively, in good agreement with the expected high-spin state of unpaired electrons on the M-3d ions. The above results reveal that the Rb2MCl6 perovskites are reliable inorganic materials and candidates for spintronics and optoelectronics applications.

Empowering spintronics performance of 3d transition metal adsorbed B4C3 monolayer: A DFT outlook

We investigated the structural, electronic, adsorption, and magnetic properties of 3d transition metals (TMs), including Ti, V, Cr, Mn, Fe, Co, Ni, and Cu, adsorbed on B4C3 using density functional theory (DFT). All the 3d-TMs adsorbed on B4C3 showed magnetic behavior except Ni. The density of states (DOS) revealed that Ti, V, Cr, and Co exhibited half-metallicity, whereas the remaining transition metals demonstrated semiconducting behavior. The Hirshfeld charge analysis revealed that the 3d-TMs donated electrons to the atoms of B4C3. Additionally, the NBOs and ELF analysis provided further confirmation of the charge transfer from the 3d-TMs to the host material. The PEDA analysis predicted that the Ni atom tightly adsorbs to the B4C3 surface, demonstrating the most stable system, while the B4C3–Cu system exhibits the least stability. Furthermore, we analyze the magnetic couplings between two TM adsorbates within the system. Specifically, V and Co adsorbed systems demonstrate ferromagnetic (FM), whereas Cr, Mn, and Fe exhibit an antiferromagnetic (AFM) coupling. These findings highlight the potential of these systems for applications in magnetic storage and spintronics.

Dopability and Magnetic Properties of 3d Transition Metals in an Atomic-Thick SnTe (001) Monolayer

In this paper, we systematically study the dopability and magnetic properties of a 3d TM-doped atomic-thick SnTe(001) monolayer based on first-principles calculations. It is found that, for separately distributed TMs in a SnTe(001) monolayer, all of the TMs, except Sc, Cu, and Zn for the substitutional configuration and Ni, Cu, and Zn for the adsorption and interstitial configuration, could induce local magnetic moments. On the other hand, contradictive to the intuition that TM may adsorb on the SnTe(001) slab, substitution is more favorable. Even though the formation energy of Ni adsorbed and interstitial in a SnTe(001) monolayer is comparably low, its local magnetic moment is 0 as a result of the 3d orbitals fully occupied. Considering both the low formation energy and large magnetic moment, Mn is expected to be a prominent choice to introduce magnetism in atomic-thick SnTe in substitutional configuration. Thus, a pristine flat magnetic SnTe monolayer is probable to be obtained.

DFT+U study on the magnetic properties of 3d transition metal doped β borophene

Two-dimensional materials with strong magnetism have attracted extensive attention for their potential application in spintronics. Recently, thess β 12 borophene with stable structure has been successfully synthesized experimentally. However, the β 12 borophene with non-magnetism limits its application in spintronics. The structural, electronic and magnetic properties of pristine and 3d transition metal (TM)-doped β 12 borophene monolayers are studied by means of first-principles calculations based on the GGA + U approach. Our results indicate that the doping of the Ti-, V-, Cr-, Mn-, Fe-, Co- and Ni atoms can induce magnetism in β 12 borophene and comparatively large magnetism can be obtained in Cr-, Mn-, Fe- and Co-doped systems. The Cr-, Mn- and Co-doped β 12 borophene exhibit antiferromagnetic ground states, while ferromagnetic ground state occurs in the Fe-doped system. Particularly, the spin density distribution of the Cr- and Mn-doped β 12 borophene is highly localized, which have a promise for application in magnetic storage devices. Our work provides a valuable theoretical guidance for the further experimental study and application of borophene materials in spintronics. • The doping of the Ti-, V-, Cr-, Mn-, Fe-, Co- and Ni atoms can induce magnetism in β 12 borophene and comparatively large magnetism can be obtained in Cr-, Mn-, Fe- and Co-doped systems. • The Cr-, Mn- and Co-doped β 12 borophene systems exhibit antiferromagnetic ground states, while ferromagnetic ground state occurs in the Fe-doped system. • The spin density distribution of the Cr- and Mn-doped β 12 borophene is highly localized, which have a promise for application in magnetic storage systems.

First-principles investigate on the electronic structure and magnetic properties of 3d transition metal doped honeycomb InS monolayer

In this paper, we comprehensively investigate the structural, electronic, and magnetic properties of 3d transition metal (TM, from Sc to Zn) doped InS nanolayers with and without strain using first-principles calculations. The structural optimization and formation energy results show that all configurations considered are reasonable. Additionally, TM doping has successfully implanted magnetism into InS material due to the efficient orbital hybridization of p-d exchange, except for the Sc- and Cu-doped systems. The Curie temperature of the short-range configuration of Cr-doped InS is 590.21 K, which is expected to achieve room temperature ferromagnetism. The value of the bandgap of pristine InS reaches a maximum at the application of −6% strain and transforms into a direct bandgap semiconductor. Under the condition of the coexistence of dopants and biaxial strain, the properties of magnetic semiconductors of Cr-doped systems are retained, and the tunable range of magnetic moments is significantly increased. Ni- and Zn-doped InS under the strain of 8 % become metallic materials and the magnetic moments were reduced to 1.15 μB and 0.39μB, respectively. This work paves the way for the application of InS-based materials in 2D spintronic devices.

3d-Electron-doping induced multiferroicity and half-metallicity in PbTiO3

Atomic interactions can be used to control and tune the physical properties of the systems, which are different from the pristine structure. Herein, we explored the ferroelectric, magnetic, and electronic properties of 3d transition metals (TM = Sc, V, Cr, Mn, Fe, Co, Ni, Cu, and Zn)-doped PbTiO3 utilizing density functional theory calculations. The structural stability of the undoped and doped systems is checked by computing the formation enthalpies in terms of the Convex Hull analysis, affirms the experimental realization of all the motifs. It is established that the versatile multiferroic properties can be obtained by TM-doping, which are ranging from non-magnetic/magnetic semiconductor or conductor (Sc-, Zn-, and Ni-doped systems)/(V-, Mn-, Fe-, and Cu-doped systems) to half-metallic ferromagnetic (Cr- and Co-doped systems). The most striking feature of the present study is that Cr- and Co-doped systems display half-metallic behavior along with a moderate spontaneous polarization (SP) of 40.07 and 59.77 μC/cm−2, respectively. The metallicity in the spin-minority channel mainly comes from the Cr and Co 3dyz+xz orbitals with a small contribution from d xy . However, Zn-doped motif displays a higher SP magnitude of 70.32 μC/cm−2 than that of other doped systems. Finally, the induced magnetism in these doped structures is explained by addressing the low and high spin state configurations of TM ions. As it found that Mn- and Fe-doped structures exhibit a larger moment of 2.9 and 2.7 μ B and lie in a high spin states of S = 2.0 and 2.02, respectively. Hence, our calculations highly demand the experimental verification of these doped materials for their potential realization in spintronic devices.

Electronic structures and magnetic properties of 3d transition metal doped monolayer RhI3

Two dimensional (2D) magnetic semiconductor CrI3 and Cr2Ge2Te6 have attracted great concern in the past five years. However, their low stability and low Curie temperatures greatly limit their application in spintronic devices. Here, we report the doping effects of 3d transition metal on the electronic and magnetic properties of monolayer RhI3, a newly synthesized 2D semiconductor with excellent structural stability. Our first-principles calculations show that the 3d transition metal atoms can significantly change the electronic structures of monolayer RhI3. For example, Sc- and Co-doped monolayers are non-magnetic semiconductors, Ni-doped monolayer is half metallicity, and Ti-, V-, Cr-, Mn-, Fe-, Cu-, and Zn-doped monolayers are magnetic semiconductors. These differences can be understood from the energy splitting induced by crystal field theory and the strong correlation effect between 3d electrons. Our work proposes that the 3d transition metal atoms doped RhI3 are novel dilute magnetic semiconductors.

First-Principles Investigates on the Electronic Structure and Magnetic Properties of 3d Transition Metal Doped Honeycomb Ins Monolayer

First-Principles Investigates on the Electronic Structure and Magnetic Properties of 3d Transition Metal Doped Honeycomb Ins Monolayer

Structural, Electronic, and Magnetic Properties of 3d Transition Metal–Doped BP Nanotubes by First Principle Calculations

The structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = V, Cr, Mn, Fe, Co, Ni, and Cu)–doped boron phosphide nanotubes (BPNTs) in armchair (5, 5) form were performed using first principle calculations. The 3d TMs were replaced by B atomic position. It was found that there is a distortion around 3d TM impurities, with respect to the pristine BPNTs. All the doped structures, except Cu-doped BPNT, showed the magnetic behavior. Fe-, Co-, and Ni-doped are ferromagnetic metal whereas Cu-doped is nonmagnetic gapless. Moreover, the Cr- and Mn-doped behaved as magnetic semiconductors whereas Mn-doped BPNT has maximum magnetic moment. Furthermore, doping V in BPNT lead to the magnetic gapless or zero-gap semi-metal. The obtained property is useful for industrial applications, especially in spintronic devices.

Electronic Structure and High Magnetic Properties of (Cr, Co)-codoped 4H–SiC Studied by First-Principle Calculations

The electronic structure and magnetic properties of 3d transition metal (Cr, Co)-codoped 4H–SiC were studied by density functional theory within GGA methods. The results show that all doped magnetic atoms have high magnetic properties in both Cr-doped and Co-doped 4H–SiC, resulting in the net magnetic moments of 3.03, 3.02 μ B for Si 35 CrC 36 and Si 35 CoC 36 . The electronic density of states reaches the peak at Fermi level, which is beneficial to the electronic transitions, indicating that Cr-doped 4H–SiC is a semi-metallic material. In addition, the magnetic properties of (Cr, Co)-codoped 4H–SiC were also calculated. The results show that the (Cr, Co)-codoped 4H–SiC system has more stable ferromagnetic properties with ΔE F M of −244.3 meV, and we estimated T C of about 470.8 K for the (Cr, Co)-codoped 4H–SiC system. The (Cr, Co)-codoped 4H–SiC can be ferromagnetic through some mechanism based on hybridization between local Cr:3d, Co:3d and C:2p states. These interesting discoveries will help promote the use of excellent SiC-based nanomaterials in spintronics and multi-function nanodevices in the near future.

A review on crystal structure and properties of 3d transition metal (II) orthophosphates M3(PO4)2

Abstract A family of anhydrous 3d transition metal (II) orthophosphates M3(PO4)2 (M = Cr - Zn) counts fourteen members adopting amazing variety of eight structural types. Even more diverse are structural types in mixed cation orthophosphates A3-nMn(PO4)2 (A = Sr, Ca, Ba, Pb). Rich crystal chemistry of these species is associated with flexibility of basic structures of sarcopside Fe3(PO4)2, graftonite (Fe,Mn,Ca)3(PO4)2 and farringtonite Mg3(PO4)2 minerals. The low temperature magnetic properties of these compounds are quite peculiar showing either spin gap behavior due to the presence of even spin clusters in the crystal structure or formation of non-collinear magnetic structures with temperature driven succession of magnetic order phase transitions, multiple magnetization reversal and well defined plateaus in magnetization at low temperatures. The correspondence between crystal structure and physical properties in the vast family of transition metal orthophosphates is reviewed. In addition, the structural relationships between different members of the title family are discussed.

Magnetic properties of SnSe monolayer doped by transition-metal atoms: A first-principle calculation

Using the first-principles calculations, we investigate the structural, electronic, and magnetic properties of 3d transition metal (TM) (TM = Co, Cu, Mn, Fe, and Ni) atoms substitutional doping of SnSe monolayer. Magnetism is observed for Co, Mn, Fe, and Ni doping. In particular, Mn- and Fe-substituted systems exhibit large magnetic moment of 5.0 and 4.0μB at a very low impurity concentration. Then, we study the magnetic coupling in these two substituted systems. The magnetic coupling between two Mn atoms prefers to antiferromagnetic (AFM) owing to the super exchange between d states of two Mn atoms. Interestingly, both AFM and ferromagnetic (FM) coupling are observed in two-Fe-doped systems. Due to the strong spin–orbit coupling between Fe-3d and Se-4p, a long-range FM interaction is found in the Fe-substituted system. Our results demonstrate potential applications of TM-substituted SnSe for spintronics and magnetic storage devices.

Magnetic properties of 3d transition metal (Sc-Ni) doped plumbene.

Recently, a synthesized two-dimensional layer structured material, so-called “plumbene”, has attracted research interests because of its sizeable spin–orbit coupling. To study the potential of this material as a dilute magnetic semiconductor, we computationally investigate the structure, electronic, and magnetic properties of 3d transition metal (TM) doped plumbene using density functional theory (DFT). These calculations show that Ti, V, Cr, Mn, Fe, and Co-doped plumbene systems are magnetic while no magnetic solution was found for Sc and Ni. We also calculate the magnetic couplings between two TM impurities in the system with an impurity concentration of less than 2%. For V, Mn, Fe, Co-doped systems with short inter-impurity distances, we obtain a Curie temperature above room temperature using the mean-field approximation, indicating the potential for magnetic storage and spintronics applications.

Modulated electronic and magnetic properties of 3d TM-doped [formula omitted]: DFT + U study

By using ab initio calculations, we explored the electronic and magnetic properties of 3d transition metals (TM = V, Cr, Mn, Fe, Co, Ni, and Cu)-doped SrTiO3 (STO) systems. The stability of doped systems is analyzed by computing their formation energies, which exhibits a strong interdependence on the dopants atomic numbers. Our results show that the versatile electronic and magnetic properties can be obtained by TM-doping, which are ranging from ferromagnetic half-metal (V-, Cr-, and Fe-doped systems), magnetic/non-magnetic semiconductors (Mn-, Co-/Ni-doped systems), and magnetic metal (Cu-doped system). From total and orbital resolved partial density of states, it is found that 3d orbitals of dopant atoms are playing the key role in tunning the physical properties of the STO. The induced magnetism in these doped systems is explained by comparing the valence electronic configurations of host (Ti) and doped (TM) atoms. Our findings may trigger further experimental researches to obtain stable magnetic properties in TM-doped STO systems.

Manipulation of Electronic and Magnetic Properties of 3d Transition Metal (Cr, Mn, Fe) Hexamers on Graphene with Vacancy Defects: Insights from First-Principles Theory

One of the possible ways to introduce magnetism in graphene is to trap highly mobile transition metal atoms at defect sites in graphene. In this paper, based on Born–Oppenheimer molecular dynamics ...

The electronic and optical properties of 3d transition metals doped silicene sheet: A DFT study

Based on density functional theory calculations, we study the structural, electronic and optical properties of doped Silicene with 3d-transition metals Ti, V, Cr, Mn, Fe, Co, Ni, Cu and Zn. Optical properties such as dielectric function, refractive index, reflectivity, absorption, electron loss function, and optical conductivity are investigated in both cases of in-plane (⊥) and out of the plane (∣∣) light polarization. Due to the doping of pristine silicene, the intensity of absorption peaks decreases and the maximum absorption peaks become visible in pristine silicene for out of the plane light polarization (∣∣). As light is polarized in-plane (⊥), the maximum absorption peak observed in Cu-doped silicene structure. Our computational results; indicate that the refractive index is anisotropic in both directions for all structures. In order to doping of silicene by transition metals structural, electronic and optical properties of pristine silicene modified. We believe that our results provide a useful strategy for applications in the optoelectronic industries.

Electronic and magnetic properties of 3d transition metal doped MoSe2 monolayer

Abstract Chemical doping represents one of the most effective methods to modulate promising performance of materials for practical applications. Here, the atomic structures and electronic properties of 3d transition metal Mn, Fe, Co, and Ni incorporated MoSe2 monolayer have been systematically investigated by using density functional theory calculations. Structural analyses indicate that all doped systems almost maintain the original structure-type of MoSe2 in spite of a slight lattice distortion. Formation energies elucidate that they are more preferred under Se-rich conditions than Mo-rich conditions, and Mn incorporation is the most thermodynamically favorable under either condition. Electronic transport property is enhanced via introducing flat impurity bands within the band gap. A semimetal behavior is realized in Fe-doped case. In particular, pronounced magnetic characters are induced by Mn, Fe, Co, Ni impurity with a total magnetic moment of 1.074 μB, 1.963 μB, 2.760 μB, 1.765 μB, respectively. Our findings suggest that transition metal doping is an effective strategy for future design of MoSe2-based target technological applications.

Controlling magnetism of monolayer Janus MoSSe by embedding transition-metal atoms

By means of density functional theory-based spin polarized first-principles computations, we systematically investigate the stable geometry, total energy, magnetic and electronic properties of 3d transition metal (TM) atoms substituted and adsorbed on monolayer (ML) Janus MoSSe. We first identify the most stable binding sites and their corresponding total energies as well. The results show that the most stable adsorption site is above the Mo atoms in the S atom side. It is found that the TM atoms substitution and adsorption do not destroy the stability of ML Janus MoSSe. Our calculations predict the magnetism could be induced in ML Janus MoSSe by the substitution of Cr, Mn, Fe, Co, and Ni atoms, respectively. However, for the adsorbed case, only Cr, Mn, Fe, and Co atoms could induce magnetism in the MoSSe substrate. We found that the band structures of Janus MoSSe can be efficiently modified by doping it with TM atoms (adsorbed or susbtitutionally located in the Janus MoSSe monolayer). Our investigation indicates that TM atoms-doped ML Janus MoSSe has a potential application for spintronics and optoelectronics.

A first-principles investigation of spintronics of nitrophosphorene doped with 3d transition metals

There has been search for materials with spintronic properties as they have potential advantages in data transfer and storage over their conventional electronics counterparts. Notably, phosphorene is at the center of such material search with its widely tunable bandgap and high carrier mobility. Nitrophosphorene (PN), a newly discovered material in 2017, is known for its superior electronic properties as a semiconductor. However, little is known or has been studied in the existing literature about PN as a spintronic material. In this study, we present strong evidence that many PN impurities have excellent spintronic potential. Specifically, we used first-principles calculations to investigate the electronic and magnetic properties of 3d transition metal interstitially doped PN with dopants from Sc to Ni and an 11.1% dopant concentration. Sc, Cr, and Co doping result in a dilute magnetic semiconductor, with magnetizations ranging from 1.00 μB to 3.08 μB and total bandgaps ranging from 0.36 eV to 0.50 eV, indicating that they are practical materials for spintronics. V, Mn, and Fe doping result in a half-metal, and Ti and Ni doping result in a standard semiconductor with no magnetization. Overall, we find that spintronic properties can be induced in certain PN impurities.

Structural, Magnetic and Electronic Properties of 3d Transition-Metal Atoms Adsorbed Monolayer BC2N: A First-principles Study.

Based on the monolayer BC2N structure, the structural, electronic and magnetic properties of 3d transition metal (TM) atoms (V, Cr, Mn, Fe, Co and Ni) adsorbed on the monolayer BC2N, are studied by using the first principle method. The results show that 3d transition metal atoms are stably adsorbed on the monolayer BC2N. The most stable adsorption sites for V, Cr, and Mn atoms are the hollow adsorption site (H) of BC2N, while the other 3d TM atoms (Fe, Co, Ni) are more readily adsorbed above the C atoms (Tc). The majority of TM atoms are chemically adsorbed on BC2N, whereas Cr and Mn atoms are physically adsorbed on BC2N. Except for Ni, most 3d transition metal atoms can induce the monolayer BC2N magnetization, and the spin-charge density indicated that the magnetic moments of the adsorption systems are mainly concentrated on the TM atoms. Moreover, the introduction of TM atoms can modulate the electronic structure of a single layer of BC2N, making it advantageous for spintronic applications, and for the development of magnetic nanostructures.