Half-metallic Band Gap Research Articles

Substrate-induced half-metallic property in epitaxial silicene

For most practical applications in electronic devices, two-dimensional materials should be transferred onto semiconducting or insulating substrates, since they are usually generated on metallic substrates. However, the transfer often leads to wrinkles, damages, contaminations and so on which would destroy the intrinsic properties of samples. Thus, directly generating two-dimensional materials on nonmetallic substrates has been a desirable goal for a long time. Here, via a swarm structure search method and density functional theory, we employed an insulating N-terminated cubic boron nitride(111) surface as a substrate for the generation of silicene. The result tells that the silicene exhibits a ferromagnetic half-metal with a half-metallic band gap of . This feature is driven by the strong interaction between silicon and surface nitrogen atoms. The magnetic moments are mainly located on surface nitrogen sites without bonding silicon atoms and the value is . In the spin-up channel, it behaves as a direct band gap semiconductor with a gap of , while it exhibits metallic characteristic in the spin-down channel. Besides, both the magnetic and electronic properties are not sensitive to the external compressive strain. This work maybe opens the way for the utility of silicene in the spintronic field.

Study of half metallicity, structural and mechanical properties in inverse Heusler alloy Mn2ZnSi(1-x)Ge x and a superlattice.

The electronic and magnetic properties of Mn2ZnSi(1−x)Gex (x = 0.0, 0.125, 0.25, 0.375, 0.5, 0.625, 0.75, 0.875, and 1.0) inverse Heusler alloys and Mn2ZnSi/Mn2ZnGe superlattice have been investigated using first-principles calculations. All these alloys are stable in the fcc magnetic phase and satisfies the mechanical and thermal stability conditions as determined from the elastic constants and negative formation energy. The spin-polarized electronic band structures and the density of states indicate half-metallicity with 100% spin polarization at the Fermi energy level for x = 0.0, 0.125, 0.25, 0.50, and 1.0, with the integral values of the total magnetic moments per formula unit at their equilibrium lattice constants, following the Slater–Pauling rule. The electronic properties and the magnetic moments are mostly contributed by two Mn atoms and are coupled anti-parallel to each other, making them ferrimagnetic in nature. The presence of the half-metallic bandgap with an antiparallel alignment of Mn atoms makes these Heusler alloys a potential candidate for spintronic applications.

Electronic Structure and Half-Metallicity in the Zr2RuZ (Z = Ga, In, Tl, Ge, Sn, and Pb) Heusler Alloys

The electronic structures, magnetic properties and half-metallicity in Zr2RuZ (Z = Ga, In, Tl, Ge, Sn, and Pb) alloys with AlCu2Mn- and CuHg2Ti-type structures were investigated using first-principles density functional theory (DFT) calculations. The calculations showed that Zr2RuIn, Zr2RuTl, Zr2RuSn, and Zr2RuPb compounds with CuHg2Ti-type structures were half-metallic ferromagnets with half-metallic band gaps of 0.18, 0.24, 0.22, and 0.27 eV, respectively. The half-metallicity originated from d-d and covalent hybridizations between the transition metals Zr and Ru. The total magnetic moments of the Zr2RuZ (Z = In, Tl, Sn, and Pb) compounds with CuHg2Ti-type structures were integer values of 1μB and 2μB, which is in agreement with Slater-Pauling rule (Mtot = Ztot − 18). Among these compounds, Zr2RuIn and Zr2RuTl were half-metals over relatively wide regions of the lattice constants, indicating that these two new Heusler alloys are ideal candidates for use in spintronic devices.

The effect of pressure on the structural, elastic, electronic, magnetic, and optical properties of Mo-doped ZnSe alloy

Abstract We studied the effect of pressure on the structural, elastic, electronic, magnetic, and optical properties of Mo-doped ZnSe alloy based on spin-polarized first-principles calculations using the generalized gradient approximation (GGA) + U and Heyd-Scuseria-Ernzerhof hybrid functional (HSE06) methods. The band gaps for pristine ZnSe compound were 1.152, 1.495, and 2.268 eV using the GGA, GGA + U and HSE06 methods, respectively. The Zn1−xMoxSe (x = 0.03125, 0.0625, and 0.125) alloys were half-metallic (HM) using the GGA + U method which could be used in spintronic devices. The Zn1−xMoxSe (x = 0.50, 0.75, and 1.00) alloys were metallic, and the Zn0.75Mo0.25Se alloy was HM using the GGA + U method. The Zn1−xMoxSe (x = 0.25 and 0.50) alloys were HM, and the Zn1−xMoxSe (x = 0.75 and 1.00) alloys were metallic using the HSE06 method. The spin-down band gap E g and HM band gap E g HM increased with increasing pressure using both the GGA + U and HSE06 methods. For both the GGA + U and HSE06 methods, the peaks of half-occupied t 2g and occupied e g states of Mo atoms shifted to the lower energy region with increasing pressure. The four 4d electrons of Mo2+ ion preponderantly induced the total magnetic moment of 4 μ B /cell. The spin exchange splitting energy Δ x ( d ) decreased, but the absolute value of exchange splitting energy Δ x ( p d ) increased with increasing pressure. The blue shift characteristic of peaks of dielectric constants e 1 ( ω ) and e 2 ( ω ) , refractive index n ( ω ) , extinction coefficient k ( ω ) , and absorption coefficient α ( ω ) with increasing pressure was observed using both the GGA + U and HSE06 methods.

Ab Initio Investigation of Structural Stability and Electronic and Magnetic Properties of the Half-Heusler Alloys: MTiSb (M = Fe, Co, and Ni)

The structural, electronic, and magnetic properties of the half-Heusler MTiSb (M = Fe, Co, Ni) compounds have been examined using the first-principles calculations with the full-potential linear augmented plane wave (FP-LAPW) method within the density functional theory. The electronic structures and magnetic properties of MTiSb (M = Fe, Co, Ni) are studied. It is found that the calculated lattice parameter is in good agreement with the theoretical values. Using the general gradient approximation (GGA), we observe that for the three compounds, the α phase is more stable than β and γ phases. CoTiSb is a semiconductor, NiTiSb is a metal, while the FeTiSb compound is a half-metallic, and the total magnetic moments are 0.00085, − 0.26074, and 0.99353 μ B, respectively, which is in agreement with the Slater–Pauling rule, Furthermore, the origin for the appearance of the half-metallic band gap in the FeTiSb compound was also discussed.

Half-metallic ferromagnetism in $$\text {Ti}_{2}\text {IrZ}$$Ti2IrZ (Z $$=$$= B, Al, Ga, and In) Heusler alloys: A density functional study

The first-principle density functional theory (DFT) calculations were employed to investigate the electronic structures, magnetic properties and half-metallicity of \(\text {Ti}_{2}\text {IrZ}\) (Z \(=\) B, Al, Ga, and In) Heusler alloys with \(\text {AlCu}_{2}\text {Mn}\)- and \(\text {CuHg}_{2}\text {Ti}\)-type structures within local density approximation and generalised gradient approximation for the exchange correlation potential. It was found that \(\text {CuHg}_{2}\text {Ti}\)-type structure in ferromagnetic state was energetically more favourable than \(\text {AlCu}_{2}\text {Mn}\)-type structure in all compounds except \(\text {Ti}_{2}\text {IrB}\) which was stable in \(\text {AlCu}_{2}\text {Mn}\)-type structure in non-magnetic state. \(\text {Ti}_{2}\text {IrZ}\) (Z \(=\) B, Al, Ga, and In) alloys in \(\text {CuHg}_{2}\text {Ti}\)-type structure were half-metallic ferromagnets at their equilibrium lattice constants. Half-metallic band gaps were respectively equal to 0.87, 0.79, 0.75, and 0.73 eV for \(\text {Ti}_{2}\text {IrB}\), \(\text {Ti}_{2}\text {IrAl}\), \(\text {Ti}_{2}\text {IrGa}\), and \(\text {Ti}_{2}\text {IrIn}\). The origin of half-metallicity was discussed for \(\text {Ti}_{2}\text {IrGa}\) using the energy band structure. The total magnetic moments of \(\text {Ti}_{2}\text {IrZ}\) (Z \(=\) B, Al, Ga, and In) compounds in \(\text {CuHg}_{2}\text {Ti}\)-type structure were obtained as \(2\mu _{\mathrm{B}}\) per formula unit, which were in agreement with Slater–Pauling rule (\(M_{\mathrm{tot}} =Z_{\mathrm{tot}}-\)18). All the four compounds were half-metals in a wide range of lattice constants indicating that they may be suitable and promising materials for future spintronic applications.

Half-metallicity in new Heusler alloys NaTO2 (T=Sc, Ti, V, Cr, and Mn): A first-principles study

On the basis of the full-potential linearized augmented plane wave (FPLAPW) method within density functional theory (DFT), electronic structure and magnetic properties of Heusler alloys NaTO2 (T = Sc, Ti, V, Cr, and Mn) were investigated. The negative values of formation energy showed that these compounds can be experimentally synthesized. Results showed that in all compounds, AlCu2Mn-type structure was the most favorable one. The NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys were HM ferromagnets except NaScO2 (in both structures which were nonmagnetic semiconductors) and NaVO2 (in AlCu2Mn-type structure which was a magnetic semiconductor). The origin of half-metallicity was also verified in HM alloys. NaCrO2 and NaVO2 alloys had higher half-metallic band gaps in comparison with Heusler alloys including and excluding transition metals. The total magnetic moments of HM NaTO2 (T = Ti, V, Cr, and Mn) alloys obeyed Slater-Pauling rule (Mtot = Ztot-12). Among NaTO2 (T = Sc, Ti, V, Cr, and Mn) alloys, NaCrO2 had the highest robustness of half-metallicity with variation of lattice constant in both structures.

Half-metallic Ferromagnetism in Novel Rh 2 -based Full-Heusler Alloys Rh 2 FeZ (Z = Ga and In)

In this approach, we have employed the ab initio method of full-potential linearized plane waves plus local orbital based on the framework of density functional theory, within the spin generalized gradient approximation plus U (GGA+U), where U is the Hubbard correlation term for exchange-correlation potential. This method is used to predict the equilibrium structural parameters, the electronic structure, and the magnetic properties of Rh2FeGa and Rh2FeIn full-Heusler alloys. The structural properties result show that both Rh2FeGa and Rh2FeIn compounds are stable in ferromagnetic states. The spin-polarized electronic structure demonstrate that both full-Heusler compounds are half-metals with half-metallic band gap (E HM) of 0.326 eV for Rh2FeGa alloy and 0.245 eV for Rh2FeIn alloy, where the apparition of an indirect gap from Γ to X in minority spin is shown by these Heusler alloys. Furthermore, calculations of total magnetic moment give the value of 5 µB, which agrees with Slater-Pauling rule; also, the atomic magnetic moment of both Rh and Fe transition metals have the same sign which depicts the ferromagnetic behavior.

New Half-Metallic Materials: FeRuCrP and FeRhCrP Quaternary Heusler Compounds.

The electronic structures and magnetic properties of FeRuCrP and FeRhCrP quaternary Heusler compounds with LiMgPbSb-type structures have been investigated via first-principles calculations. The calculational results show that both FeRuCrP and FeRhCrP compounds present perfect half-metallic properties: Showing large half-metallic band gaps of 0.39 eV and 0.38 eV, respectively. The total magnetic moments of FeRuCrP and FeRhCrP are 3 μB and 4 μB per formula unit, respectively. The magnetism of them mainly comes from the 3d electrons of Cr atoms and follows the Slater-Paulig behavior of Heusler compounds: Mt = Zt − 24. Furthermore, the half-metallic properties of FeRuCrP and FeRhCrP compounds can be kept in a quite large range of lattice constants (about 5.44–5.82 Å and 5.26–5.86 Å, respectively) and are quite robust against tetragonal deformation (c/a ratio in the range of 0.94–1.1 and 0.97–1.1, respectively). Moreover, the large negative cohesion energy and formation energy of FeRuCrP and FeRhCrP compounds indicate that they can be synthesized experimentally.

Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study

In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μB in agreement with the well-known Slater-Pauling rule Mt = Zt − 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5–5.8 Å) under uniform strain and the c/a ratio (0.96–1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity CV, the Grüneisen constant γ, and the Debye temperature ΘD are calculated.

Electronic, magnetic, half-metallic and mechanical properties of a new quaternary Heusler compound ZrRhTiTl: Insights from first-principles studies

In this paper, we have investigated the electronic, magnetic, half-metallic and mechanical properties of a new Zr-based equiatomic quaternary Heusler (EQH) compound ZrRhTiTl by means of the first-principles calculations. With the help of the generalized gradient approximation (GGA) in the scheme of Perdew-Burke-Enzerhof (PBE), we reveal that the ZrRhTiTl is an excellent half-metallic material (HMM) at its equilibrium lattice constant 6.70 Å. In the minority-spin direction, a quite large band gap (Ebg) of 0.584 eV and a half-metallic band-gap (EHM) of 0.137 eV can be observed. For ZrRhTiTl, the formation energy of −1.18 eV and the cohesive energy of 19.35 eV suggest that it is a thermo-stabilized material in theory. The formation mechanism of EHM in the minority-spin direction has also been discussed by considering of the possible d-d hybridization between Zr, Ti and Rh elements. The total magnetic moment of ZrRhTiTl is 2 μB and it satisfies the famous Slater-Pauling rule Mt = Zt-18. Two types of strain, i.e., uniform strain and tetragonal deformation, have been taken into account to examine the magneto-electronic and half-metallic behaviors of ZrRhTiTl EQH compound. Finally, we show that ZrRhTiTl is mechanically stable, ductile and anisotropic.

Magneto-electronic properties and tetragonal deformation of rare-earth-element-based quaternary Heusler half-metals: A first-principles prediction

This manuscript reports the theoretical results on the magneto-electronic properties of 8 new rare-earth-element-based equiatomic quaternary Heusler (EQH) half-metallic materials (HMMs) MCoTiZ (M = Lu, La; Z = Si, Ge, Sn) and ScCoTiN (N = Si, Ge) by means of the first-principles calculations. It is observed that all the EQH compounds (type III structure) studied in this work are stable in the ferromagnetic phase. The total magnetic moments of these EQH HMMs are all 2 μB, and they obey the well-known Slater-Pauling behavior, Mt = Zt-18, Mt is the total magnetic moment and Zt is the total number of valence electrons. The half-metallic band gaps (EHM) of LuCoTiSi, LuCoTiGe, LuCoTiSn, LaCoTiSi, LaCoTiGe, LaCoTiSn, ScCoTiSi, and ScCoTiGe EQH compounds are respectively equal to 0.29 eV, 0.24 eV, 0.08 eV, 0.15 eV, 0.15 eV, 0.19 eV, 0.19 eV, and 0.15 eV. Compared to EQH HMMs only composed of 3d/4d transition metal elements, the EHM values of rare-earth-element-based EQH HMMs (except for LuCoTiSn) are larger, which is beneficial to the half-metallic stability in practical applications. Importantly, our work demonstrates that these compounds preserve their half-metallic states when the cubic primitive cell is tetragonally deformed or when the unit cell volume changes under the influence of uniform strain. Two types of strain are also applied to examine the magnetic and electronic properties of these compounds.

Photoelectric properties of Mn-doped LiMgP new diluted magnetic semiconductor

We optimized the geometry structures of Li1± y (Mg1− x Mn x )P for ( x =0.125; y =0, 0.125) by adopting the first-principles calculation of plane wave ultra-soft pseudo-potential technology based upon the density function theory (DFT). Then we calculated the electronic structures, formation energies, electric density difference and optical properties. The results reveal that spin polarization impurity bands were produced in Mn doped system. The properties of system and the orbits of participate in hybridization could be changed by dominating the amount of Li. The Mn doped system still revealed semiconductor properties, and the width of impurity band is 0.461 eV, and the magnetic moment is 4.98 μ в. The Li overdose system revealed metallicity, and the width of impurity bands increased to 0.890 eV, and the magnetic moment decreased to 4.10 μ в. Meanwhile the total energies and the formation energies reduced, the conductive capability increased. The Li deficient system revealed half metallicity, and the half-metallic band gap is 0.478 eV, and the magnetic moment is 4.02 μ в. Most of the charge overlap populations of LiMgP system are positive. It means all the chemical bonds of LiMgP are covalent bonds. Magnetism element Mn doped into the system creates Mn-P covalent bonds that are stronger than Mg-P bonds. In the Mn doped system, the quantity of share electron increased and the deviation of share electron decreased. The charge overlap population of Li-P bond is −0.02 which reveals ionic bonds. In the Li overdose system, the charge overlap population of Mn-P bonds reach the minimum value of 0.52. The density of states of Mn3 d and P3 p at the Fermi level is larger than that of single doped Mn, but at the same time, the interaction of the Mn-P bonds is weakened due to the participation of Li2 s in orbital hybridization. Formation energy and total energy become lower. And in the Li deficient system, the charge overlap population of Mn-P bonds reached the maximum value of 0.69, and the bonds lengths reached the minimum value. The electron cloud of Mn atoms and P atoms is the densest, and the deviation of the share electron is the weakest. The results reveal that p-d hybridization happened in Mn3 d and P3 p , and the hybridization was the strongest. The deficiency of the electron cloud of P atoms of charge density difference was caused by the deficiency of Li atoms. Analyzing images of optical properties can find that the imaginary part of dielectric function and the optical spectroscopy appeared a new peak at low energy region in Mn doped system. And the complex refractive index functions have a significant change at the same time. It means the system has an augment optical absorption range, and energy loss get lower.

Electronic and magnetic properties of Zn1−xFexSe alloys

The spin polarized density functional theory along with self consistent plane wave pseudopotential method is used to investigate electronic and magnetic properties of ternary Zn1−xFexSe alloys with x = 0.125, 0.25, 0.5 and 0.75. The exchange-correlation potential treated within generalized gradient approximation is used. The calculated spin-polarized band structures, partial and total density of states reveal that Zn0.875Fe0.125Se and Zn0.75Fe0.25Se exhibit half metallic ferromagnetic characteristics and Zn0.50Fe0.50Se is nearly half metallic in nature. The half metallic band gaps for x = 0.125 and 0.25 are 0.69 and 0.39eV respectively, while the corresponding band gaps are 0.86 and 0.81eV. The p-d hybridization reduces the magnetic moment of Fe atoms from its free space charge value of 4 μB and induces the small magnetic moments on Zn and Se sites. The results are compared with available experimental data.

New Quaternary Half-Metallic Materials of the Z t − 28 Rule in LiMgPdSn-Type Heusler Alloys

This paper presents first-principles calculations with the full-potential linearized augmented plane-wave method to study a series of LiMgPdSn-type Heusler alloys. The chemical formula is XX′YZ, where X = Fe, Co, or Ni; X′ = Mn; Y = Cu or Zn; and Z = Si, Al, Ga, or Ge. Eight compounds are found to be half-metallic magnets and obey the Slater–Pauling rule with the total number of valence electrons (Z t) of 28. The half-metallic band gap in CoMnZnSi compounds reaches its maximum of 0.66 eV. CoMnCuGe and CoMnZnGa can be transformed from a quasi-half-metallic alloy to a half-metallic alloy by employing sufficient compression stress.

Theoretical prediction of robust and intrinsic half-metallicity in Ni2N MXene with different types of surface terminations

Three MXenes, namely Fe2N, Co2N, and Ni2N in both bare and surface-passivated forms were investigated theoretically using density functional theory. Fe2N(OH)2, Fe2NO2, Co2NO2, Ni2NF2, Ni2N(OH)2, and Ni2NO2 are found to be intrinsic half-metals, while other structures have antiferromagnetic ground states. Notably, the half-metallicity of Ni2NT2 (T=F, OH, and O) does not depend on the type of surface terminations. This is interesting because the synthesized MXenes usually have mixed surface terminations of F, OH, and O. The half-metallic band gaps calculated with the HSE06 hybrid density functional are 2.03, 1.81, and 1.01eV, respectively. This implies that thermally induced spin flip should be suppressed. The ferromagnetic coupling between Ni atoms is explained by a superexchange interaction mechanism mediated by spin polarized N atoms. Based on the Heisenberg model, large intra- and inter-layer exchange parameters were obtained. Monte Carlo simulation indicates that the Curie temperatures of Ni2NF2, Ni2N(OH)2, and Ni2NO2 are 1800, 2400, and 3300K respectively, all much higher than room temperature. Ab initio molecular dynamics simulations also indicate that the ferromagnetic Ni2NT2 compounds are stable at room temperature. Therefore, we predict that the half-metallicity of Ni2NT2 should be relatively easy to be achieved and Ni2NT2 is a good candidate for spintronics.

First-Principles Investigation of Equiatomic Quaternary Heusler Alloys NbVMnAl and NbFeCrAl and a Discussion of the Generalized Electron-Filling Rule

Plane-wave pseudo-potential methods based on density functional theory are used to study the electronic structures, magnetic, and half-metallic properties of the equiatomic quaternary Heusler alloys NbVMnAl and NbFeCrAl. Calculated results reveal that NbVMnAl and NbFeCrAl alloys are newly designed half-metallic ferrimagnets with a total magnetic moment (M t ) of 2 μ B. We found that the Slater-Pauling rule, i.e., the relationship between the M t and the total number of valence electrons (Z t ) of these two alloys was different. For NbVMnAl alloy, it obeys the M t = |Z t − 18| rule. For NbFeCrAl, it satisfies the M t = |Z t − 24| rule. Also, we observed that the half-metallic band gap (HM-BG) of these two alloys was different. Namely, for one material (NbFeCrAl), it is located in the spin-up channel, and in the other (NbVMnAl), it is located in the spin-down channel. To explain these phenomena, in this work, the generalized electron-filling rule was investigated, and the origin of the HM-BG of NbVMnAl and NbFeCrAl was studied. We hope that our work may provide theoretical guidance in searching for Nb-based equiatomic quaternary Heusler half-metals in the future.

Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: First-principle study

In this paper, we report ferromagnetism in copper doped zinc-blende BeO. Our first-principles calculations based on spin density functional theory predicts a total magnetic moment of 1 μB per copper when copper substitutes beryllium in BeO, where 0.58 μB is localized at Cu atom. The results obtained show that the ferromagnetic state is 34 meV lower than the antiferromagnetic state. Calculations indicate an appreciable band gap reduction in BeO. The analysis of the partial density of states reveals that ferromagnetism and reduction of BeO band gap are principally due to the strong p–d coupling of О and Cu.

Electronic structure and half-metallicity in new Heusler alloys CoYO2 (Y = Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, and Zn)

First-principles calculations based on density functional theory (DFT) using the self-consistent full-potential linearized augmented plane wave (FPLAPW) method were applied to study the electronic structures and magnetic properties of new Heusler alloys CoYO2 (Y=Sc, Ti, V, Cr, Mn, Fe, Ni, Cu, and Zn). The calculated formation energies of these compounds were negative, therefore, they can be synthesized experimentally. All compounds were stable in ferromagnetic AlCu2Mn-type structure. In AlCu2Mn-type structure, CoScO2, CoFeO2, and CoNiO2 compounds were HM ferromagnets, CoCuO2 was a nearly half-metal, CoZnO2 was a spin gapless semiconductor, and other compounds were conventional ferromagnets. In CuHg2Ti-type structure, CoTiO2 compound had a nearly HM characteristic, CoVO2 was a spin gapless semiconductor, and other compounds were conventional ferromagnets. The origin of the half-metallic band gap for CoScO2 alloy Heusler alloy was well understood. The total magnetic moments of the three HM compounds obeyed Slater-Pauling rules (Mtot=22-Ztot and Mtot=32-Ztot). CoScO2 had the widest region of half-metallicity between the three half-metals indicating its high robustness of half-metallicity with respect to the variation of lattice constants.

Half-metallic ferromagnetism and band gap reduction in Cu-doped zinc-blende BeO: first-principle study -=SUP=-*-=/SUP=-

In this paper, we report ferromagnetism in copper doped zinc-blende BeO. Our first-principles calculations based on spin density functional theory predicts a total magnetic moment of 1 muB per copper when copper substitutes beryllium in BeO, where 0.58 muB is localized at Cu atom. The results obtained show that the ferromagnetic state is 34 meV lower than the antiferromagnetic state. Calculations indicate an appreciable band gap reduction in BeO. The analysis of the partial density of states reveals that ferromagnetism and reduction of BeO band gap are principally due to the strong p-d coupling of O and Cu. DOI: 10.21883/FTT.2017.05.44367.337