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A special issue of Applied Sciences (ISSN 2076-3417). This special issue belongs to the section "Materials Science and Engineering".

Deadline for manuscript submissions: closed (31 January 2019) | Viewed by 46456

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Dr. Xiaotian Wang

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School of Physical Science and Technology, Southwest University, Chongqing 400715, China
Interests: magnetic and topological materials; half-metals; spin -gapless semiconductors; topological semimetals; topological phonons
Special Issues, Collections and Topics in MDPI journals

Prof. Dr. Hong Chen

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School of Physical Science and Technology, Southwest University, Chongqing 400715, China
Interests: theoretical studies of hadronic and nuclear structures; first-principles studies of solid materials and clusters

Prof. Dr. Rabah Khenata

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Laboratoire de Physique Quantique, de la Matière et de la Modélisation Mathématique (LPQ3M), Université de Mascara, Mascara 29000, Algeria
Interests: materials sciences and computational physics using ab initio methods; DFT calculations of the physical properties of crystalline solids - insulators, metals, semiconductors or half metallic; optoelectronic properties; structural phase transformations; mechanical; thermodynamics and thermoelectric properties; strong-correlated systems; the effect of pressure and temperature on the physical properties of materials

Special Issue Information

Dear Colleagues,

As we all know, electrons carry both charge and spin. The processing of information in conventional electronic devices is based only on the charge of electrons. Spin electronics, or spintronics, uses the spin of electrons, as well as their charge, to process information. Metals, semiconductors and insulators are the basic materials that constitute the components of electronic devices, and these have been transforming all aspects of society for over a century. In contrast, magnetic metals, half-metals (including zero-gap half-metals), magnetic semiconductors (including spin-gapless semiconductors), dilute magnetic semiconductors and magnetic insulators are the materials that will form the basis for spintronic devices.

This Special Issue aims to collect a range papers on novel materials which have intriguing physical properties and numerous potential practical applications in spintronics. With immense pleasure, we invite you to submit a manuscript to this Special Issue; original research papers and reviews are welcome.

Potential topics include, but are not limited to, the following:

Electrical, optical, magnetic, and thermal properties of new spintronic materials.
Experimental techniques for characterization of spintronic materials and materials properties.
Physics, chemistry and theory of the solid state.
Interfaces in the solid state.
Topological insulators and topological semimetals.
Recent advance in Solid State and Materials Science.

Dr. Xiaotian Wang
Prof. Dr. Hong Chen
Prof. Dr. Rabah Khenata
Guest Editors

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Published Papers (14 papers)

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Editorial

Jump to: Research

5 pages, 188 KiB

Open AccessEditorial

Special Issue on “Recent Advances in Novel Materials for Future Spintronics”

by Xiaotian Wang, Rabah Khenata and Hong Chen

Appl. Sci. 2019, 9(9), 1766; https://doi.org/10.3390/app9091766 - 28 Apr 2019

Cited by 2 | Viewed by 2004

Abstract

A total of 23 manuscripts were received for our Special Issue (SI), of which 7 manuscripts were directly rejected without peer review [...] Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

Research

Jump to: Editorial

10 pages, 6488 KiB

Open AccessArticle

First Principles Study on the Effect of Pressure on the Structure, Elasticity, and Magnetic Properties of Cubic GaFe(CN)₆ Prussian Blue Analogue

by Chuankun Zhang, Haiming Huang and Shijun Luo

Appl. Sci. 2019, 9(8), 1607; https://doi.org/10.3390/app9081607 - 18 Apr 2019

Cited by 15 | Viewed by 2764

Abstract

The structure, elasticity, and magnetic properties of Prussian blue analogue GaFe(CN)₆ under external pressure ranges from 0 to 40 GPa were studied by first principles calculations. In the range of pressure from 0 to 35 GPa, GaFe(CN)₆ not only has the half-metallic characteristics of 100% spin polarization, but also has stable mechanical properties. The external pressure has no obvious effect on the crystal structure and anisotropy of GaFe(CN)₆, but when the pressure exceeds 35 GPa, the half-metallicity of GaFe(CN)₆ disappears, the mechanical properties are no longer stable, and total magnetic moments per formula unit are no longer integer values. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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13 pages, 2599 KiB

Open AccessArticle

Electronic, Optical, Mechanical and Lattice Dynamical Properties of MgBi₂O₆: A First-Principles Study

by Lin Liu, Dianhui Wang, Yan Zhong and Chaohao Hu

Appl. Sci. 2019, 9(7), 1267; https://doi.org/10.3390/app9071267 - 27 Mar 2019

Cited by 11 | Viewed by 2914

Abstract

Electronic structure, optical, mechanical, and lattice dynamical properties of the tetragonal MgBi₂O₆ are studied using a first-principles method. The band gap of MgBi₂O₆ calculated from the PBE0 hybrid functional method is about 1.62 eV and agrees well with the experimental value. The calculations on elastic constants show that MgBi₂O₆ exhibits mechanical stability and strong elastic anisotropy. The detailed analysis of calculated optical parameters and effective masses clearly indicate that MgBi₂O₆ has strong optical response in the visible light region and high separation efficiency of photoinduced electrons and holes. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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9 pages, 2639 KiB

Open AccessFeature PaperArticle

Phase Stability and Magnetic Properties of Mn₃Z (Z = Al, Ga, In, Tl, Ge, Sn, Pb) Heusler Alloys

by Haopeng Zhang, Wenbin Liu, Tingting Lin, Wenhong Wang and Guodong Liu

Appl. Sci. 2019, 9(5), 964; https://doi.org/10.3390/app9050964 - 7 Mar 2019

Cited by 16 | Viewed by 3738

Abstract

The structural stability and magnetic properties of the cubic and tetragonal phases of Mn₃Z (Z = Ga, In, Tl, Ge, Sn, Pb) Heusler alloys are studied by using first-principles calculations. It is found that with the increasing of the atomic radius of Z atom, the more stable phase varies from the cubic to the tetragonal structure. With increasing tetragonal distortion, the magnetic moments of Mn (A/C and B) atoms change in a regular way, which can be traced back to the change of the relative distance and the covalent hybridization between the atoms. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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13 pages, 4278 KiB

Open AccessArticle

Theoretical Investigations on the Mechanical, Magneto-Electronic Properties and Half-Metallic Characteristics of ZrRhTiZ (Z = Al, Ga) Quaternary Heusler Compounds

by Wenbin Liu, Xiaoming Zhang, Hongying Jia, Rabah Khenata, Xuefang Dai and Guodong Liu

Appl. Sci. 2019, 9(5), 883; https://doi.org/10.3390/app9050883 - 1 Mar 2019

Cited by 19 | Viewed by 3100

Abstract

The electronic, magnetic, and mechanical properties were investigated for ZrRhTiZ (Z = Al, Ga) quaternary Heusler compounds by employing first-principles calculations framed fundamentally within density functional theory (DFT). The obtained electronic structures revealed that both compounds have half-metallic characteristics by showing 100% spin polarization near the Fermi level. The half-metallicity is robust to the tetragonal distortion and uniform strain of the lattice. The total magnetic moment is 2 μ_B per formula unit and obeys the Slater-Pauling rule, M_t = Z_t − 18 (M_t and Z_t represent for the total magnetic moment and the number of total valence electrons in per unit cell, respectively). The elastic constants, formation energy, and cohesive energy were also theoretically calculated to help understand the possibility of experimental synthesis and the mechanical properties of these two compounds. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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7 pages, 3243 KiB

Open AccessArticle

First-Principles Prediction of Skyrmionic Phase Behavior in GdFe₂ Films Capped by 4d and 5d Transition Metals

by Soyoung Jekal, Andreas Danilo, Dao Phuong and Xiao Zheng

Appl. Sci. 2019, 9(4), 630; https://doi.org/10.3390/app9040630 - 13 Feb 2019

Cited by 5 | Viewed by 3397

Abstract

In atomic GdFe

_{2}

In atomic GdFe

_{2}

films capped by 4d and 5d transition metals, we show that skyrmions with diameters smaller than 12 nm can emerge. The Dzyaloshinskii–Moriya interaction (DMI), exchange energy, and the magnetocrystalline anisotropy (MCA) energy were investigated based on density functional theory. Since DMI and MCA are caused by spin–orbit coupling (SOC), they are increased with 5d capping layers which exhibit strong SOC strength. We discover a skyrmion phase by using atomistic spin dynamic simulations at small magnetic fields of ∼1 T. In addition, a ground state that a spin spiral phase is remained even at zero magnetic field for both films with 4d and 5d capping layers. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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8 pages, 3921 KiB

Open AccessArticle

Half-Metallicity and Magnetism of the Quaternary Heusler Compound TiZrCoIn_1−xGe_x from the First-Principles Calculations

by Ying Chen, Shaobo Chen, Bin Wang, Bo Wu, Haishen Huang, Xinmao Qin, Dongxiang Li and Wanjun Yan

Appl. Sci. 2019, 9(4), 620; https://doi.org/10.3390/app9040620 - 13 Feb 2019

Cited by 15 | Viewed by 2970

Abstract

The effects of doping on the electronic and magnetic properties of the quaternary Heusler alloy TiZrCoIn were investigated by first-principles calculations. Results showed that the appearance of half-metallicity and negative formation energies are associated in all of the TiZrCoIn_1−xGe_x compounds, indicating that Ge doping at Z-site increases the stability without damaging the half-metallicity of the compounds. Formation energy gradually decreased with doping concentration, and the width of the spin-down gap increased with a change in Fermi level. TiZrCoIn_0.25Ge_0.75 was found to be the most stable half-metal. Its Fermi level was in the middle of the broadened gap, and a peak at the Fermi level was detected in the spin majority channel of the compound. The large gaps of the compounds were primarily dominated by the intense d-d hybridization between Ti, Zr, and Co. The substitution of In by Ge increased the number of sp valence electrons in the system and thereby enhanced RKKY exchange interaction and increased splitting. Moreover, the total spin magnetic moments of the doped compounds followed the Slater–Pauling rule of M_t = Z_t − 18 and increased from 2 μ_B to 3 μ_B linearly with concentration. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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10 pages, 3158 KiB

Open AccessArticle

First-Principles Investigation of Atomic Hydrogen Adsorption and Diffusion on/into Mo-doped Nb (100) Surface

by Yang Wu, Zhongmin Wang, Dianhui Wang, Jiayao Qin, Zhenzhen Wan, Yan Zhong, Chaohao Hu and Huaiying Zhou

Appl. Sci. 2018, 8(12), 2466; https://doi.org/10.3390/app8122466 - 3 Dec 2018

Cited by 14 | Viewed by 3544

Abstract

To investigate Mo doping effects on the hydrogen permeation performance of Nb membranes, we study the most likely process of atomic hydrogen adsorption and diffusion on/into Mo-doped Nb (100) surface/subsurface (in the Nb₁₂Mo₄ case) via first-principles calculations. Our results reveal that the (100) surface is the most stable Mo-doped Nb surface with the smallest surface energy (2.75 J/m²). Hollow sites (HSs) in the Mo-doped Nb (100) surface are H-adsorption-favorable mainly due to their large adsorption energy (−4.27 eV), and the H-diffusion path should preferentially be HS→TIS (tetrahedral interstitial site) over HS→OIS (octahedral interstitial site) because of the correspondingly lower H-diffusion energy barrier. With respect to a pure Nb (100) surface, the Mo-doped Nb (100) surface has a smaller energy barrier along the HS→TIS pathway (0.31 eV). Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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13 pages, 3850 KiB

Open AccessArticle

The Electronic, Magnetic, Half-Metallic and Mechanical Properties of the Equiatomic Quaternary Heusler Compounds FeRhCrSi and FePdCrSi: A First-Principles Study

by Liefeng Feng, Jiannan Ma, Yue Yang, Tingting Lin and Liying Wang

Appl. Sci. 2018, 8(12), 2370; https://doi.org/10.3390/app8122370 - 23 Nov 2018

Cited by 19 | Viewed by 3062

Abstract

By using the first-principles method, the electronic structures and magnetism of equiatomic quaternary Heusler alloys FeRhCrSi and FePdCrSi were calculated. The results show that both FeRhCrSi and FePdCrSi compounds are ferrimagnets. Both compounds are half-metals and their half-metallicity can be maintained in a wide range of variation of the lattice constant under hydrostatic strain and c/a ratio range under tetragonal distortion, implying that they have low sensitivity to external interference. Furthermore, the total magnetic moments are integers, which are typical characteristics of half-metals. The calculated negative formation energy and cohesive energy indicate that these two alloys have good chemical stability. Furthermore, the value of the elastic constants and the various moduli indicate the mechanical stability of these two alloys. Thus, FeRhCrSi and FePdCrSi are likely to be synthesized in the experiment. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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11 pages, 1638 KiB

Open AccessArticle

Structure, Magnetism, and Electronic Properties of Inverse Heusler Alloy Ti₂CoAl/MgO(100) Herterojuction: The Role of Interfaces

by Bo Wu, Haishen Huang, Guangdong Zhou, Yu Feng, Ying Chen and Xiangjian Wang

Appl. Sci. 2018, 8(12), 2336; https://doi.org/10.3390/app8122336 - 22 Nov 2018

Cited by 6 | Viewed by 3056

Abstract

In this study, the interface structures, atom-resolved magnetism, density of states, and spin polarization of 10 possible atomic terminations in the Ti₂CoAl/MgO(100) heterojunction were comprehensively investigated using first-principle calculations. In the equilibrium interface structures, the length of the alloy–Mg bond was found to be much longer than that of the alloy–O bond because of the forceful repulsion interactions between the Heusler interface atoms and Mg atoms. The competition among d-electronic hybridization, d-electronic localization, and the moving effect of the interface metal atoms played an important role in the interface atomic magnetic moment. Unexpected interface states appeared in the half-metallic gap for all terminations. The “ideal” half-metallicity observed in the bulk had been destroyed. In TiAl–Mg and AlAl–O terminations, the maximal spin polarization of about 65% could be reserved. The tunnel magnetoresistance (TMR) value was deduced to be lower than 150% in the Ti₂CoAl/MgO(100) heterojunction at low temperature. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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10 pages, 6880 KiB

Open AccessArticle

Spin Gapless Semiconductor–Nonmagnetic Semiconductor Transitions in Fe-Doped Ti₂CoSi: First-Principle Calculations

by Yu Feng, Zhou Cui, Ming-sheng Wei, Bo Wu and Sikander Azam

Appl. Sci. 2018, 8(11), 2200; https://doi.org/10.3390/app8112200 - 9 Nov 2018

Cited by 3 | Viewed by 3347

Abstract

Employing first-principle calculations, we investigated the influence of the impurity, Fe atom, on magnetism and electronic structures of Heusler compound Ti₂CoSi, which is a spin gapless semiconductor (SGS). When the impurity, Fe atom, intervened, Ti₂CoSi lost its SGS property. As Ti^A atoms (which locate at (0, 0, 0) site) are completely occupied by Fe, the compound converts to half-metallic ferromagnet (HMF) TiFeCoSi. During this SGS→HMF transition, the total magnetic moment linearly decreases as Fe concentration increases, following the Slate–Pauling rule well. When all Co atoms are substituted by Fe, the compound converts to nonmagnetic semiconductor Fe₂TiSi. During this HMF→nonmagnetic semiconductor transition, when Fe concentration y ranges from y = 0.125 to y = 0.625, the magnetic moment of Fe atom is positive and linearly decreases, while those of impurity Fe and Ti^B (which locate at (0.25, 0.25, 0.25) site) are negative and linearly increase. When the impurity Fe concentration reaches up to y = 1, the magnetic moments of Ti, Fe, and Si return to zero, and the compound is a nonmagnetic semiconductor. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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10 pages, 2870 KiB

Open AccessArticle

Electronic and Magnetic Properties of Bulk and Monolayer CrSi₂: A First-Principle Study

by Shaobo Chen, Ying Chen, Wanjun Yan, Shiyun Zhou, Xinmao Qin, Wen Xiong and Li Liu

Appl. Sci. 2018, 8(10), 1885; https://doi.org/10.3390/app8101885 - 11 Oct 2018

Cited by 10 | Viewed by 4670

Abstract

We investigated the electronic and magnetic properties of bulk and monolayer CrSi₂ using first-principle methods based on spin-polarized density functional theory. The phonon dispersion, electronic structures, and magnetism of bulk and monolayer CrSi₂ were scientifically studied. Calculated phonon dispersion curves indicated that both bulk and monolayer CrSi₂ were structurally stable. Our calculations revealed that bulk CrSi₂ was an indirect gap nonmagnetic semiconductor, with 0.376 eV band gap. However, monolayer CrSi₂ had metallic and ferromagnetic (FM) characters. Both surface and confinement effects played an important role in the metallic behavior of monolayer CrSi₂. In addition, we also calculated the magnetic moment of unit cell of 2D multilayer CrSi₂ nanosheets with different layers. The results showed that magnetism of CrSi₂ nanosheets was attributed to band energy between layers, quantum size, and surface effects. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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9 pages, 6163 KiB

Open AccessArticle

Strain Control of the Tunable Physical Nature of a Newly Designed Quaternary Spintronic Heusler Compound ScFeRhP

by Zongbin Chen, Habib Rozale, Yongchun Gao and Heju Xu

Appl. Sci. 2018, 8(9), 1581; https://doi.org/10.3390/app8091581 - 7 Sep 2018

Cited by 6 | Viewed by 3314

Abstract

Recently, an increasing number of rare-earth-based equiatomic quaternary compounds have been reported as promising novel spintronic materials. The rare-earth-based equiatomic quaternary compounds can be magnetic semiconductors (MSs), spin-gapless semiconductors (SGSs), and half-metals (HMs). Using first-principle calculations, we investigated the crystal structure, density of states, band structure, and magnetic properties of a new rare-earth-based equiatomic quaternary Heusler (EQH) compound, ScFeRhP. The results demonstrated that ScFeRhP is a HM at its equilibrium lattice constant, with a total magnetic moment per unit cell of 1 μ_B. Furthermore, upon introduction of a uniform strain, the physical state of this compound changes with the following transitions: non-magnetic-semiconductor-(NMS) → MS → SGS → HM → metal. We believe that these results will inspire further studies on other rare-earth-based EQH compounds for spintronic applications. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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11 pages, 5663 KiB

Open AccessArticle

Interface Characterization of Current-Perpendicular-to-Plane Spin Valves Based on Spin Gapless Semiconductor Mn₂CoAl

by Ming-Sheng Wei, Zhou Cui, Xin Ruan, Qi-Wen Zhou, Xiao-Yi Fu, Zhen-Yan Liu, Qian-Ya Ma and Yu Feng

Appl. Sci. 2018, 8(8), 1348; https://doi.org/10.3390/app8081348 - 10 Aug 2018

Cited by 3 | Viewed by 3518

Abstract

Employing the first-principles calculations within density functional theory (DFT) combined with the nonequilibrium Green’s function, we investigated the interfacial electronic, magnetic, and spin transport properties of Mn₂CoAl/Ag/Mn₂CoAl current-perpendicular-to-plane spin valves (CPP-SV). Due to the interface rehybridization, the magnetic moment of the interface atom gets enhanced. Further analysis on electronic structures reveals that owing to the interface states, the interface spin polarization is decreased. The largest interface spin polarization (ISP) of 78% belongs to the MnCo^T-terminated interface, and the ISP of the MnMn^T1-terminated interface is also as high as 45%. The transmission curves of Mn₂CoAl/Ag/Mn₂CoAl reveal that the transmission coefficient at the Fermi level in the majority spin channel is much higher than that in the minority spin channel. Furthermore, the calculated magnetoresistance (MR) ratio of the MnCo^T-terminated interface reaches up to 2886%, while that of the MnMn^T1-terminated interface is only 330%. Therefore, Mn₂CoAl/Ag/Mn₂CoAl CPP-SV with an MnCo-terminated interface structure has a better application in a spintronics device. Full article

(This article belongs to the Special Issue Recent Advances in Novel Materials for Future Spintronics)

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