Half-metallic Ferromagnetic Materials Research Articles

The structure, magnetism and mechanical properties of L21-type full-Heusler alloy Cr2ZrSi: A first-principles study

Heusler alloy is a widely studied spintronic material in recent years, which has played a huge role in the field of spintronic devices due to its high spin polarization and high Curie temperature. Using first-principles calculation to predict the basic properties of Heusler alloy can not only save experimental costs and time but also provide a reliable theoretical basis for experimental research. This study used a first-principles calculation to study the magnetic and mechanical properties of full-Heusler alloy Cr2ZrSi with an L21-type structure. The research results indicate that the alloy is a half-metallic ferromagnetic material with a theoretical value of 100% spin polarization. The magnetism mainly comes from the asymmetric spin contribution of d-orbital electrons of transition metal atoms and their hybridization. At the same time, this complex hybridization coupling process is also a possible reason for the half-metallic band gaps. In terms of mechanical properties, the Cr2ZrSi alloy exhibits good ductility and anisotropy, with a Debye temperature of 303.848K. Our theoretical research results provide more choices and theoretical basis for subsequent experimental research.

Ab initio prediction of half-metallic and metallic ferromagnetism in ZnO:(Co,Cr) systems

Doping effects on the electronic and magnetic properties of Zn1−x (Co,Cr) x O systems are investigated within Local Spin Density Approximation and Hubbard U methods. Based on Density Functional Theory the spin-polarization band structures, density of states for investigated systems are calculated. Systematic analysis of the electronic properties shows that TM-doped ZnO has generated new energy levels in the vicinity of Fermi energy level. From first-principle calculations we obtained Cr-ZnO and Co-ZnO systems are metallic and half-metallic ferromagnetic materials, respectively. The obtained results for Cr-doped ZnO 128- and 192-atom supercell systems show magnetic properties with higher Curie temperature than room temperature. There are large local moments, ∼2.9 and ∼4.2 for Co and Cr dopants, respectively. Magnetic moments are related with two electron defects in the supercell structure and unpaired electrons of transition metal. The ferromagnetic and antiferromagnetic phases and the total energy are obtained for x = 2.08%, 3.125%, 4.16%, 6.25%, 8.3%, 12.5%, and 25% impurity concentrations for doped ZnO.

Thermodynamic, mechanical stability, and magneto-electronic features of Ti2-based quaternary Heusler alloys Ti2CoGa1−xCux (x=0, 0.25, 0.5, 0.75, and 1): A DFT investigation

In this work, we have used the full-potential linearized augmented plane wave (FP-LAPW) method implemented in the WIEN2k code combined with the generalized gradient approximation (GGA) of the density functional theory (DFT) to study the structural, elastic, mechanical, electronic, magnetic, and thermodynamic properties of the parent ternary inverse Heusler compounds based on Titanium and Cobalt Ti2CoGa, Ti2CoCu in the Hg2CuTi-type structure and their quaternary alloys Ti2CoGa[Formula: see text]Cux ([Formula: see text], 0.5, 0.75) for the chosen concentrations using a supercell with 16 atoms. We have calculated the structural properties, such as the lattice parameters, bulk modulus, and its first derivative, which are in good agreement with those that have been obtained based on other published theoretical methods. Also, we calculated the elastic constants of the studied Heusler alloys, and we found that these materials are elastically stable, ductile, and anisotropic. Therefore, the electronic and magnetic properties indicate that Ti2CoGa exhibits a half-metallic (HM) ferromagnetic behavior, while Ti2CoCu shows a metal and a non-magnetic (NM) character. Their quaternary alloys are found to be nearly HM ferromagnetic materials, with a magnetic moment mainly due to the atom Ti. Furthermore, the quasi-harmonic Debye model, which incorporates the lattice vibrations, was used to estimate the thermodynamic effects on some macroproperties of the Ti2CoGa[Formula: see text]Cux alloys. Successful results were achieved for the variations of the primitive cell volume, bulk modulus, heat capacities, and Debye temperature with pressure and temperature, respectively, in the ranges of 0–30[Formula: see text]GPa and 0–1400[Formula: see text]K. To our knowledge, no analogous investigations on the mechanical and thermodynamic properties of the Ti2CoGa[Formula: see text]Cux ([Formula: see text], 0.5 and 0.75) alloys have been performed to date. As a result, it is predicted that Ti2CoGa[Formula: see text]Cux Heusler alloys will be promising candidates for actual applications in spintronic devices.

Magnetic, pressure-dependent elastic, and band gap calculations of VCo2O4 oxide spinel via GGA, GGA+mBJ, and GGA+U

The basis of spintronics is the technology involving nano-sized devices whose spins are directed. Therefore, materials that provide magnetic and 100 % spin polarization are remarkable. The ferromagnetic phase of VCo2O4 has obtained the most stable. In the GGA approximation, the equilibrium lattice constant and magnetic moment values were 8.34 Å and 10.00 μB/f.u., respectively. The band gaps in the GGA and GGA + mBJ approximations were calculated as 1.262 eV and 4.847 eV. The band gap values for Coulomb interactions U = 1, 2, 3, and 4 eV were obtained as 1.268 eV, 1.273 eV, 1.279 eV, and 1.286 eV, respectively. The elastic calculations showed that VCo2O4 was mechanically stable and ductile. The Debye temperature was calculated as 565 K at 0 GPa pressure. As a result, VCo2O4 oxide spinel has been obtained as a true half-metallic ferromagnetic material and will be a very good alternative for spintronic applications.

Electronic, magnetic, half-Metallic, pressure-induced elastic and curie temperature predictions of Zr2RhTl Heusler alloy: DFT and EFT studies

ABSTRACT The DFT method investigated the total and partial magnetic moments, half-metallic characters, and pressure-dependent elastic properties of Zr2RhTl alloy. According to the ground state properties, the FM phase is more stable in energy than the AFM and NM phases. The Curie temperature value was obtained as 897.43 K with the help of the energy differences of the AFM and FM phases. The total magnetic moment of Zr2RhTl alloy was obtained as 2.00 µB/f.u. Partial magnetic moment values were obtained as 0.810, 0.506, 0.032, and 0.009 µB for Zr1, Zr2, Rh, and Tl atoms, respectively. All these total and partial magnetic moment values and Curie temperatures were supported by the Effective Field Theory (EFT) method. In addition, partial Curie temperatures of Zr2RhTl alloy were calculated by EFT separately for each element. The up-spins of Zr2RhTl alloy show metallic character in both the GGA and GGA + mBJ approximations, while the down-spins have band gaps of 0.698 and 0.699 eV, respectively. Electronic properties were also supported by GGA + U (U = 1, 2, 3 eV) interactions. Therefore, Zr2RhTl alloy is a true half-metallic ferromagnetic material. Zr2RhTl alloy was elastically stable, and the Debye temperature was calculated as 221.496 K at 0 GPa. All calculations obtained using two different methods (DFT and EFT) and two different approximations (GGA and GGA + mBJ) support each other. Therefore, Zr2RhTl alloy proved to be a very suitable material to be used as an alternative for spintronics.

The Structural, Mechanical, Half-Metallic, and Magnetic Properties of Quaternary Heusler Alloy CrFeVAl: A First-Principles Study

Heusler alloys are promising spintronic materials. For spintronics, it is essential to explore magnetic materials with high spin polarization and high Curie temperature. Theoretical methods based on first-principles calculations have been extensively used for studies of materials because these methods can reduce material costs. Hence, a quaternary Heusler alloy, CrFeVAl, in which one Fe atom in the Fe2VAl crystal structure is replaced with Cr atom, was investigated by first-principles calculations using the CASTEP package. The results showed that the CrFeVAl alloy is a type-2 stable compound with a LiMgPdSn-type structure, having an equilibrium lattice constant of 5.842 Å. An investigation of its mechanical properties showed that the alloy is similar to Fe2VAl and that it is an anisotropic brittle material. Notably, the inclusion of Cr was found to effectively reduce the brittleness compared to that of Fe2VAl. In addition, its Debye temperature was calculated to be 368.3 K, which is lower than that of the Fe2VAl alloy. Electronic structure calculations indicated that CrFeVAl is an excellent half-metallic ferromagnetic material, with a spin polarization of 100%. Examination of the electronic structure further showed that the magnetism in CrFeVAl originates mainly from the spin contribution of the d electrons of the transition metal atoms in the alloy and the hybridisation between their d orbitals. The deformation range of the alloy under stress was between −2.7 and 2.0%, demonstrating that the alloy can maintain excellent half-metallic behaviour. Therefore, we believe that CrFeVAl can be employed as a new spintronic material.

Ab-initio Calculations of the Half-metallic Ferromagnetic New Variant Perovskites Li2CrO6 and Li2CuO6

The half-metallic calculations of new variant perovskites Li2CrO6 and Li2CuO6 were carried out by using WIEN2k computational code. First, the ferromagnetic (FM) and non-magnetic (NM) phases were compared, and FM phases were obtained energetically more stable. The equilibrium lattice constants were obtained as 7.63 Å and 7.66 Å for Li2CrO6 and Li2CuO6, respectively. Second, the electronic calculations were performed, and the semiconduction properties were seen in spin-up states while spin-down states showed metallic nature. The band gaps were obtained as 1.806 eV and 1.177 eV for Li2CrO6 and Li2CuO6, respectively. Since variant perovskites Li2CrO6 and Li2CuO6 showed 100% spin polarizations, these were obtained as true half-metallic ferromagnetic materials. Then the total magnetic moments were obtained as 4.00 μB/f.u., 5.00 μB/f.u. When both the electronic and magnetic properties of the compounds are examined, the variant perovskites Li2CrO6 and Li2CuO6 are suitable materials for spintronics applications.

A facile and green synthesis of Mn and P functionalized graphitic carbon nitride nanosheets for spintronics devices and enhanced photocatalytic performance under visible-light

Manganese and phosphorus co-doped, graphitic carbon nitride (g-C3N4) nanosheet (Mn/P-g-C3N4) is prepared by facile and green calcination process of melamine (C3H6N6), manganese chloride tetrahydrate (MnCl2·4H2O), and ammonium dihydrogen phosphate ((NH4)H2PO4). The Mn/P co-doping significantly enhances magnetic values compared to pristine-g-C3N4, phosphorus-doped g-C3N4 (P-g-C3N4), and manganese-doped g-C3N4 (Mn-g-C3N4). We find that Mn/P-g-C3N4 is a half-metallic ferromagnetic material having a magnetic moment and Curie temperature of 4.51 μB and ∼ 800 K, respectively. The ultraviolet–visible (UV–vis) absorption spectrum of Mn/P-g-C3N4 reveals superior absorption in broader wavelength compared to pristine-g-C3N4, P-g-C3N4, and Mn-g-C3N4. The methyl orange degradation efficiency of Mn/P-g-C3N4 photocatalyst is 94 %, which is three times more than that of pristine-g-C3N4 (29 %) and more significant than the P-g-C3N4 (46 %) and Mn-g-C3N4 (58 %). Furthermore, density functional theory (DFT) calculation explains the origin of high magnetic behavior, the boosted photocatalytic efficiency of Mn/P-g-C3N4, and the essential material properties like structure, bandgap, the density of states (DOS), and atomic level interaction. This work may be helpful for reasonably designing ferromagnetic material for spintronics devices and boosting visible-light (VL) photocatalytic performance for environmental remediation.

Electronic, structural and magnetic properties of Co2MnSn Alloy

Spintronics is the new emerging field that recasts the modern information technology using electron spin along with its charge. Various spintronic devices have been under research for the last few years such as GMR based devices, MRAMs, etc. These devices are based on the conventional ferromagnetic materials that exhibit spin asymmetry. Half metallic ferromagnetic materials, especially Heusler alloys, are considered as most promising candidates because of high spin polarization. Previously, Heusler alloys have been investigated theoretically. Few experimental reports are available that belong to high-cost vacuum-based methods. Furthermore, detailed magnetic study at room temperature is rare to be found. In this research work, structural, electronic and magnetic properties of Co2MnSn Full Heusler alloy are investigated experimentally and through density functional theory by ADF. Theoretical results of this study predict the half metallic and asymmetric behavior of the Co2MnSn Full Heusler alloy with L21 structure. The cobalt manganese tin thin films are prepared by the electrodeposition method by varying applied reducing potential from 1 to 2V. Mixed phases are observed at an applied potential ranging from 1V to 1.5V. Co2MnSn phase of full Heusler alloy is observed at an applied voltage of 1.75V. Further increase in applied voltage to 2V results in strengthening and stability of Co2MnSn phase. Magnetic moment B of 4.10 is in close agreement to the one calculated by Slater-Pauling Rule for full Heusler alloys. The M-H loops of cobalt manganese tin Heusler alloy electrodeposited thin films exhibit soft ferromagnetic behavior. Arrott plots show the ferromagnetic nature of cobalt manganese tin electrodeposited thin films by exhibiting convex shape. MH curves show variation in exchange bias with varying the applied potential.

Half-metallic ferromagnetism in new quaternary Heusler alloys CoX’YP (X’ = Cr and Fe)

ABSTRACT In this study, we investigated the structural, electronic and magnetic properties of new quaternary Heusler alloys CoX'YP (X’ = Cr and Fe) using the accurate full-potential linearised augmented plane waves with local orbitals (FP-LAPW + lo) under the framework of the density functional theory (DFT) and the WIEN2k package. The generalised gradient approximation (GGA) is chosen to treat the exchange–correlation (XC) energy. The structural properties of the presented alloys are investigated in order to determine their structural parameters at equilibrium, such as: the lattice constant (a0 ), the bulk modulus (B0 ) and its first pressure derivative (B’). The structural stability of the CoCrYP and CoFeYP alloys is found in Y-type (I) structure, while their magnetic stability is reported in ferromagnetic phase. The electronic properties of the studied materials show the complete half-metallic character. The magnetic properties reveal that the total magnetic moment of the two alloys is found in integer value, obeying the Slater-Pauling rule. Furthermore, the calculated local magnetic moments of Co and X’ atoms are found with opposite signs, confirming the ferrimagnetic coupling within these compounds. According to the electronic and magnetic results found in this approach, we conclude that the compounds CoCrYP and CoFeYP are full half-metallic ferromagnetic materials.

Study of electronic, structural and magnetic properties of electrodeposited Co2MnSn Heusler alloy thin films

Spintronics is the new emerging field that recasts the modern information technology using electron spin along with its charge. Various spintronic devices have been under research for the last few years such as GMR based devices, MRAMs, etc. These devices are based on the conventional ferromagnetic materials that exhibit spin asymmetry. Half metallic ferromagnetic materials, especially Heusler alloys, are considered as most promising candidates because of high spin polarization. Previously, Heusler alloys have been investigated theoretically. Few experimental reports are available that belong to high-cost vacuum-based methods. Furthermore, detailed magnetic study at room temperature is rare to be found. In this research work, structural, electronic and magnetic properties of Co2MnSn Full Heusler alloy are investigated experimentally and through density functional theory by ADF. Theoretical results of this study predict the half metallic and asymmetric behavior of the Co2MnSn Full Heusler alloy with L21 structure. The cobalt manganese tin thin films are prepared by the electrodeposition method by varying applied reducing potential from 1 to 2 V. Mixed phases are observed at an applied potential ranging from 1 V to 1.5 V. Co2MnSn phase of full Heusler alloy is observed at an applied voltage of 1.75 V. Further increase in applied voltage to 2 V results in strengthening and stability of Co2MnSn phase. Magnetic moment μB of 4.10 is in close agreement to the one calculated by Slater-Pauling Rule for full Heusler alloys. The M−H loops of cobalt manganese tin Heusler alloy electrodeposited thin films exhibit soft ferromagnetic behavior. Arrott plots show the ferromagnetic nature of cobalt manganese tin electrodeposited thin films by exhibiting convex shape. MH curves show variation in exchange bias with varying the applied potential.

Equiatomic quaternary CoXCrAl (X = V, Nb, and Ta) Heusler compounds: Insights from DFT calculations

The half-metallic ferromagnets are likely materials to the spintronics systems for the next generation electronic devices. Among the half-metallic ferromagnetic materials, the equiatomic quaternary Heusler (EQH) compounds get great attention in the recent times. In this study, the EQH CoXCrAl (X = V, Nb, and Ta) compounds are investigated using Density Functional Theory (DFT). The three structural types as type-I, type-II, and type-III, are considered to determine the most stable structural types of CoXCrAl compounds. Furthermore, the three magnetic configurations as paramagnetic (PM), ferromagnetic (FM), and antiferromagnetic (AFM), are studied to find out the most stable magnetic configuration. The type-I FM configuration is the most stable configuration for the CoXCrAl compounds. The calculated electronic band structures reveal that the CoXCrAl compounds are half-metals with metallic behavior in spin-up channel and semiconducting behavior in spin-down channel. Also, the possible d-d hybridizations between the Co, X, and Cr atoms are investigated to show the half-metallic character in detail. Furthermore, the calculated elastic constants satisfy the Born stability criteria, then the CoXCrAl compounds have mechanical stability. Using the determined constants, the mechanical properties are obtained for CoXCrAl compounds. In addition, the dynamical properties are studied and it is found that CoXCrAl compounds are dynamically stable. The structural, magnetic, electronic, mechanic and dynamical properties of CoXCrAl compounds that are the potential candidates for the spintronics applications are presented in this study.

Structural, Elastic, Electronic, Magnetic, and Thermoelectric Properties of the IrFeSi Half-Heusler Compound: A First-Principles Study

The emerging need for new functional materials has recently been engaged in a large quest to predict the alternative green and low-cost energy industry. To this end, thermoelectric as well as spintronic applications remain challenging. In this study, we present, for the first time, a density functional calculation on the IrFeSi half-Heusler compound. The calculation gives a deep analysis of the stability within the calculation of phonon spectra and elastic constants as well as Gibbs energy. The electronic and magnetic properties show that the investigated compound is a half-metallic ferromagnetic material. We show that IrFeSi has an integer magnetic moment of 3[Formula: see text][Formula: see text] in good agreement with the Slater–Pauling (SP) rule. By means of the Boltzman theory, we find that the investigated compound exhibits an interesting thermoelectric performance at room temperature.

Robust half-metallic spin-gap in Co2CrAl: doping and strain engineering

Half-metallic ferromagnetic (HM FM) materials with sizeable HM-gap have grabbed a lot of attention as they provide high spin-filtering and reduce the spin-flipping, which are necessary parameters for the manufacturing of magnetic memory devices. Herein, the effect of 3d transition metals (TM = Ti, V, Mn, and Fe) doping at Cr site on the electronic and magnetic properties of full-Heusler Co2CrAl compound is investigated utilizing ab-initio calculations. The negative formation energies for all doped systems confirm their structural stability at ambient pressure. Our results revealed that undoped and all the TM-doped systems exhibit a stable HM FM state. The Cr d yz and orbitals are mainly responsible for conductivity in the spin-majority channel with a small contribution from d xy / states in each case. It is also found the admixture of t 2g and e g characteristics of TM ions in the spin-magnetization density iso-surfaces, where magnetism is discussed by analyzing the electronic spin state configurations. Moreover, it is found that half-metallicity in all systems is robust and can be preserved by the compression/elongation of the unit cell volume up to 10%. Finally, the Bader charge analysis exhibits that all the motifs contain a mixture of covalent and ionic characteristics. Hence, the present work suggests that 3d TM-doped Co2CrAl structures are of great interest for the development of extremely capable data storage devices.

Half metallic ferromagnetism and optoelectronic characteristics of V doped BaTiO3compound: a DFT study

The effect of vanadium (V) doping with various concentrations (x= 12.50%, 25%, 50%, 75%) on the physical properties ofBaTiO3perovskite is examined using the spin polarized theory.The electronic band structure (BS) for both states reveal that all Ba0.875V0.125TiO3, Ba0.75V0.25TiO3,Ba0.5V0.5TiO3 and Ba0.25V0.75TiO3 compounds are half-metallic ferromagnetic (HMF) materials. The results showed that V play a significant role in the HMF behavior ofBa1-xVxTiO3compound. In addition, the magnetic characteristics confirm the integer values of magnetic moment of all mentioned compounds. In optical properties, reflectivity R (ω), optical absorption α (ω), dielectric function ɛ (ω), extinction coefficient k (ω), and refractive index n (ω) are also calculated. The complete set of optical parameters suggests the use of mentioned material in the visible-ultra violet optoelectronics devices. Based on the half metallic (HM) results of V doped BaTiO3 is capable for spintronics applications.

Cr2NX2 MXene (X = O, F, OH): A 2D ferromagnetic half-metal

Using the spin-polarized first-principles calculations, we revealed that two-dimensional transition metal nitride MXenes Cr2NX2 (X = O, F, OH) are excellent two-dimensional half-metallic ferromagnetic materials. Their structures and ferromagnetic ground states are stable well above room temperature. In addition, their large half-metal bandgaps are enough to prevent spin reversal and ensure high spin filtering efficiency and large spin mean free paths. The half-metallic property of these functionalized Cr2NX2 systems is robust and can be maintained under tensile strains up to 10%. These predictions suggest that the functionalized Cr2NX2 is of great significance for the development of highly efficient spintronic devices for room temperature applications.

Ab intio investigation of electronic and magnetic properties of Ca1-x TMx Te (TM = V, Cr, and Mn)

The interesting characteristics of spintronics exhibit lower energy consumption, higher density, push up us to find new materials that can be functional for spintronics such as half metallic ferromagnets. Based on density functional theory (DFT) and using full potential linearized augmented plane waves and local orbitals (FP-LAPW + lo) method implemented in Wien2k package, we carried out a study of structural, electronic and magnetic properties of CaTe doped with V, Cr, and Mn for various concentrations namely x = 0.25, 0.125, and 0.0625. Tran-Blaha-modified Beck-Johnson potential (TB-MBJ) was used to investigate the electronic and magnetic properties. We found that: only Cr-doped compounds are half metallic ferromagnetic materials with 100% spin-polarisation at Fermi level (Ef) and their ferromagnetism stabilization maybe explained by Zener's double exchange mechanism. An integer integrated total magnetic moment per TM atom marked to be 3,4, and 5 in Bohr magneton(μB) for V, Cr, and Mn-doped compounds respectively. We found large half metallic gaps for Cr dopant compounds resulting from the strong p-d hybridization of 5p (Te) and 3d (Cr), which make them promising candidates for spintronic devices and applications.

Structural stability and evolution of half-metallicity in Ba2CaMoO6: interplay of hole- and electron-doping.

Half-metallic ferromagnetic materials have attracted a lot of attention due to their probable technological applications in spintronics. In this respect, doping plays a crucial role in tailoring or controlling the physical properties of the system. Herein, the impact of both hole and electron doping on the structural, electronic and magnetic properties of the recent high pressure synthesized non-magnetic insulator Ba2CaMoO6 double perovskite oxide are investigated by replacing one of the Mo ions with Nb and Tc. The structural and mechanical stability of the undoped/doped materials are analyzed by calculating the formation energies and stiffness tensors, respectively, which confirm the system's stability. Interestingly, our results revealed that Nb- and Tc-doped systems display an electronic transition from insulating to p- and n-type half-metallic ferromagnetic states, respectively. The most striking feature of the present study is that oxygen ions become spin-polarized, with a magnetic moment of ∼0.12 μB per atom, and are mainly responsible for conductivity in the Nb-doped system. However, the admixture of Tc 4d non-degenerate orbitals are primarily contributing to the metallicity in the Tc-doped structure, with a moment of ∼0.59 μB. It is also found that Nb and Tc ions remain in the 5+ and 7+ states with electronic configurations of t22g↑t22g↓e0g↑e0g↓ and t32g↑t22g↓e0g↑e0g↓, with spin states of S = 0 and S = 1/2 in the individual doped systems, respectively. Hence, the present work proposes that a doping strategy with a suitable candidate could be beneficial to tune the physical properties of the materials for their potential utilization in advanced spin-based devices.

First-principles investigation of half-metallic ferromagnetism of Fe2YSn (Y = Mn, Ti and V) Heusler alloys

In this paper, we use the first-principles calculations based on the density functional theory to investigate structural, electronic and magnetic properties of Fe2YSn with (Y = Mn, Ti and V). The generalized gradient approximation (GGA) method is used for calculations. The Cu2MnAl type structure is energetically more stable than the Hg2CuTi type structure. The negative formation energy is shown as the evidence of thermodynamic stability of the alloy. The calculated total spin moment is found as 3μB and 0μB at the equilibrium lattice constant for Fe2MnSn and Fe2TiSn respectively, which agrees with the Slater-Pauling rule of Mt= Zt-24. The study of electronic and magnetic properties proves that Fe2MnSn and Fe2TiSn full-Heusler alloys are complete half-metallic ferromagnetic materials.

Investigating structure, magneto-electronic, and thermoelectric properties of the new d0 quaternary Heusler compounds RbCaCZ (Z = P, As, Sb) from first principle calculations

The ab initio calculations based on the density functional theory (DFT) using the self-consistent full potential linearized augmented plane wave (FPLAPW) method were performed to explore the electronic structures, magnetic and thermoelectric properties of quaternary alloys RbCaCZ (Z = P, As, Sb) with quaternary Heusler structure. Results showed that FM-Y3 is the most favorable atomic arrangement. All the compounds are found to be half-metallic ferromagnetic materials with an integer magnetic moment of 2.00 μB, which predominantly derives from the strong spin polarization of p channels of C hybridized with Z elements. The predicted minority (half-metallic) band gaps were found to be 1.86 (0.87), 1.72 (0.78), and 1.78 (0.71) eV for Z = P, As, and Sb, respectively. Thermoelectric properties of the RbCaCZ (Z = P, As, Sb) materials are additionally computed over an extensive variety of temperature and it is discovered that all compounds demonstrates higher figure of merit. The half-metallic structures of these compounds with large band gaps and adequate Seebeck coefficients mean that they are suitable for use in spintronic and thermoelectric device applications.