Pseudopotential Plane Wave Research Articles

Structural, electronic, optical and elastic properties of AgMO2 (M = K, Rb, Cs): ab initio investigation

Silver alkali oxides (AgMO2; M = K, Rb, Cs) properties are investigated in depth via pseudo-potential plane-wave (PP-PW) scheme within the density functional theory (DFT) framework. The reflectivity, loss function and all the elastic properties of AgKO2, AgRbO2, AgCsO2 compounds are newly studied here. As unveiled by the band structure the AgMO2 materials are indirect bandgap semiconductors. The density of states illustrates the covalent character of silver oxygen bonds (Ag–O). Moreover, the notable contribution of O-2p in the edge of the valence band provokes the delocalization of the holes, consequently improving the p-type conductivity in the studied compounds. Optically analyzed, our systems show birefringent behavior, with high positive Δn0, allowing them to be candidate in non-linear optical devices applications. The obtained elastic constants state that our materials are mechanically stable, with a pronounced anisotropic nature. Finally, from the thermal investigation, the three oxides AgKO2, AgRbO2 and AgCsO2 have lower thermal conductivity, synonymous of lower melting temperature.

Electric field-driven up-and-down motion of the flexible tail of Al13+ cluster system-a nano-scale flipper.

Dynamic metal nanoclusters have become a hot area of research in the field of nanoscience and nanotechnology due to their potential applications in micro devices. One such dynamic cluster is a quasi-planar ground state (GS) Al13+ cluster which exhibits anelectric field driven up and down flipping motion of the flexible tail which oscillates with respect to the mean plane. A Car-Parrinello molecular dynamics (CPMD) simulation has been carried out to understand the nature of dynamics of the cluster. CPMD simulation study reveals that the flexible tail region of the Al13+ isomeric system (two ground states M1, M2 and a transition state TS connecting them) can be engaged in a systematic up down flipping motion by the application of a transverse electric field. A saw tooth electric field of amplitude 5.19V/nm is sufficient to induce the up-and-down flipping oscillation of the cluster, which has an average oscillation frequency of around 20 THz. AIM, NICS and AdNDP analyses also have been carried out to understand the fluxional nature of the cluster from the electronic structural perspective. Electronic structural analysis of selected optimized intermediate states in the presence of transverse electric field has also been analyzed to correlate the electronic structure with the dynamic nature of the cluster. Single-point energies of all intermediate states between two minima of Al13+ clusters connected through a transition state cluster. Optimized geometries of Al13+ clusters in the presence of electric field of different strengths have been carried out by using the Gaussian 03 package. 6-311 + G(d) basis set and B3LYP hybrid density functional have been utilized for these studies. To establish the flipping motion, Car-Parrinello molecular dynamics (CPMD) has been performed using the cp.x module of the Quantum ESPRESSO 6.3.0 program package using the Perdew-Burke-Ernzerhof (PBE) functional, plane-wave basis set and ultrasoft pseudopotentials. ORTEP-3 and POV ray-3.7 software packages have been used for visualization and graphics generation. Atoms in molecule (AIM), Adaptive Natural Density Partitioning (AdNDP) analysis have been carried out using Multiwfn 3.7 program package.

First-principles analysis of the structural, thermodynamic, elastic and thermoelectric properties of LuXCo2Sb2 (X = V, Nb and Ta) double half Heusler alloys

We used the pseudopotential plane wave approach, as implemented in the Quantum Espresso program, to investigate the impact of X atoms (V, Nb, and Ta) on the physical properties of LuXCo2Sb2 double half Heusler alloys. We determined the equilibrium structural parameters, including the crystal lattice parameters, atomic position coordinates, and bulk modulus, with and without including the spin-orbit effects. The predicted single-crystal elastic constants (Cij) show that the title compounds are mechanically stable with a pronounced elastic anisotropy. The bulk modulus, shear modulus, Young's modulus, Poisson coefficient, Debye temperature, and Vickers hardness coefficient were deduced from Cij via the Voigt-Reuss-Hill approximations. We also determined the variations of some macroscopic physical parameters as functions of temperature and pressure, namely the thermal expansion coefficient, lattice thermal conductivity, heat capacity at constant volume, Debye temperature and entropy. The considered alloys demonstrate special thermal properties under pressure and heat conditions, specifically, their low thermal expansion coefficient and lattice thermal conductivity; their thermal expansion coefficient is lower than 4.5 × 10−5 K−1 at 1000 K, and lattice thermal conductivity don’t exceed 1 W.m−1 K−1 for temperatures higher than 300 K. Furthermore, we investigated the temperature and charge carrier concentration dependencies of some thermoelectric coefficients. The results of this study reveal the potential of the considered compounds for achieving a figure of merit greater than 0.5 at a temperature of 500 K and a doping concentration of 1020 cm−3.

First-principles characterization of structural, elastic, electronic phase transitions and magnetic properties of FeCrScZ (Z = Si, Ge) Heusler compounds under pressure

Inspired by the use of spin filter materials (SFM) as barriers in spintronics, we have studied the structural, elastic, electronic phase transitions and magnetic properties of FeCrScSi (FCSS) and FeCrScGe (FCSG) Heuslers under pressure (P) using the pseudo-potential plane wave (PP-PW) method. The obtained ground-state structural properties are in good agreement with existing theoretical counterparts. The calculated elastic properties show that the considered materials are mechanically stable and ductile. Disregarding pressure effects, electronic structure analysis reveals ferrimagnetic semiconducting properties for FCSS and FCSG materials. Under pressure, an electronic phase transition from spin filter material (SFM) to spin gapless semiconductor type II (SGS-II) is predicted at pressure values of 46.37 GPa and 32.48 GPa for FCSS and FCSG compounds, respectively. Above these critical pressures, the examined compounds exhibit a half metallic (HM) nature. Finally, the calculated total magnetic moment of FCSS/FCSG compound was found to be independent of the applied pressure.

Ab-initio study on structural, magnetic, electronic and optical properties of SrCo1−xAxO3 (A = Fe or Cr, x = 0.125 and 0.25)

Herein, a first-principles study on the structural, electronic, optical and magnetic properties of SrCo[Formula: see text]AxO3 ([Formula: see text] or Cr, [Formula: see text] and 0.25) was conducted. For all calculations, ultrasoft pseudo-potentials plane wave (USPPW) and the generalized gradient approximation (GGA) with the default exchange-correlation parameterization of Perdew–Burke–Ernzerhof (PBE) were employed and with Hubbard correction. The crystal structures of SrCo[Formula: see text]A[Formula: see text]O3 and SrCo[Formula: see text]A[Formula: see text]O3 ([Formula: see text] or Cr) are determined as a supercell of [Formula: see text] cell cubic perovskite structure (Pm-3m) with symmetry space group No. 221. No energy gap was observed at the Fermi level for both SrCo[Formula: see text]Cr[Formula: see text]O3 and SrCo[Formula: see text]Cr[Formula: see text]O3 compounds, indicating their metallic properties. The magnetic moment calculations showed that the doping of Fe into SrCoO3 resulted in a higher net magnetic moment and all materials studied here was ferromagnetic ground states. Dielectric functions indicate the metallic conductivity for all materials studied here. The different values of the real part for materials present that this material has a Drude-like dielectric function behavior.

Ab-Initio and Experimental Study of the Electronic and Optical Properties of Layered 2D Molybdenum Disulphide

Molybdenum disulphide (MoS2) in its two-dimensional (2D) mono- to few layers is applied in numerous photonic applications owing to its wide bandgap. In this work, the electronic and optical properties of monolayer MoS2 were successfully investigated by ab initio study through density functional theory (DFT) calculation and experimental work. A 2D monolayer MoS2 model was simulated using CASTEP in the framework of plane-wave pseudopotential. The simulated bandgap is 1.7 eV which is interestingly close to those determined bandgap of MoS2 prepared through the liquid-phase exfoliation method. This confirmed the successful formation of 2D layered MoS2 in the proposed fabrication process. The MoS2 model also predict well the experimentally derived absorption range which has a significant peak at around ~600 nm wavelength ascribed to the excitonic property.

Electronic Structure and Optical Spectra of Halide Perovskites A2BCl6[(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] for Photovoltaic and Optoelectronic Applications

A precise and systematic analysis for A2BCl6[(A = Cs; B = Se, Sn, Te, Ti, Zr) and (A = K; B = Pd, Pt, Sn)] is performed to investigate structural stability as well as optical and electrical properties using pseudopotential plane wave method. The calculated lattice constants show consistency with the experimental results that ensure their structural stability. From the electronic band structure results, Cs2BCl6(B = Se, Sn, Te, Ti, Zr) and K2BCl6(B = Pd, Pt, Sn) are established to be within an energy bandgap that varies between 1.131 and 3.731 eV. The metallic behavior of the materials for Cs2BCl6(B = Ta, W) and K2BCl6(B = Ta, W, Mn, Mo, Os, Re, Ru, Ta, Tc) is confirmed showing the presence of conducting characteristics. The dielectric function is large in the near‐ultraviolet region (3.10–4.13 eV). The extinction coefficient of A2BCl6has the ability to work for implementations like Bragg's reflectors, optical and optoelectronic devices. The optical parameters of A2BCl6disclose that the working constructions have an elevated dielectric constant. Analysis of the electronic and optical properties demonstrates that these double‐perovskite materials are suitable for photovoltaic and optoelectronic applications.

First-principles calculation of Co doped LiMn2O4 and analysis of film transparency

Based on the pseudo-potential plane wave method of density functional theory, the feasibility of LiMn2O4 thin films in transparent devices was investigated. Co doped LiMn2O4 was used to calculate and analyze the electronic structure before and after doping. After doping, the energy density and cycle performance of LiMn2O4 film were effectively improved, and the optical properties of LiMn2O4 film were calculated and analyzed to study the transparency of the film. The results show that the cell volume of LiMn2O4 is reduced, the band gap is narrowed, the bonding between Mn-O is strengthened, and the electrocyclic performance of LiMn2O4 is improved after Co doping. As for the established thin film system, the (100)- LiMn2O4 monolayer film is a low dielectric material and has good absorption performance in the ultraviolet region. The static refractive index of the system decreases after Co doping, and the absorption coefficient is close to 0 when the photon energy is 37–43 eV and 64 eV. To some extent, the (100)- LiMn2O4 material is transparent in this region. The computational results of this work contribute to the in-depth study of the properties of LiMn2O4 materials and provide some ideas for the design of corresponding innovative experiments, in order to seek more valuable discoveries in the field of battery and optical transparency applications.

Study on the mechanism of co-catalyzing Mg–Al–Y hydrogen storage alloys with Co@C and multiple fluorides

In this study, the different kinds of fluorides (NiF2, CrF2, and ZrF4) are combined with the carbonaceous catalyst Co@C to explore their co-catalytic effect on the Mg–Al–Y-based hydrogen storage material. The obtained composites are named as Mg91Al5Y4-5 wt.%TmFx (TmFx = NiF2, CrF2 and ZrF4)-5 wt.%Co@C. The isothermal and non-isothermal hydrogen storage properties of the composites were measured by Sievert apparatus and differential scanning calorimeter, respectively. X-ray diffraction (XRD), scanning electron microscope (SEM), and transmission electron microscope (TEM) were used for characterizing the phase component and observing microtopography. To make sense of the action mechanism of fluorides, the MgH2 supercell was established to study the occupation of F and Ni atoms and the first-principle pseudopotential plane wave method was utilized to calculate the heat of formation (ΔHsys) of these systems and the dissociation energy (ΔE) of single H atom. According to the results, the Mg91Al5Y4-5 wt.%NiF2-5 wt.%Co@C specimen has the minimal enthalpy change of hydrogen evolution (75.7 kJ/mol H2) and activation energy of dehydrogenation (81.4 ± 1.09 kJ/mol), showing the optimal hydrogen storage performances. The calculation results are consistent with the experiments that the introduction of Ni leads to the decline in ΔHsys and ΔE, suggesting the destabilization of MgH2 and the enhancement of dehydrogenation. The F atom occupying H or the gap position will lead to the increase of ΔHsys and induce the system to be more stable.

Enhancement of optical properties of two-dimensional Bi2Te2Se by biaxial strain based on first-principles

The study of two-dimensional flexible materials in mechanic and optics has gained significant attention. By applying strain to modify the internal structure of materials, researchers can investigate the resulting mechanical and optical changes, offering exciting opportunities for further exploration in this field. The electronic structure, mechanical properties, and optical properties of the two-dimensional trigonal system Bi2Te2Se under biaxial strain regulation were investigated by using the first-principles plane pseudopotential plane wave method based on density generalized function theory. The analysis reveals that the energy bandwidth of Bi2Te2Se decreases with increasing strain until the band gap reaches 0 at 9% strain, causing the system to shift from a semiconductor to a conductor. The electronic density of states is primarily determined by the 6p orbitals of Bi and 5p orbitals of Te. With regards to its mechanical properties, Bi2Te2Se satisfies the mechanical stability criterion under different strains. As the strain increases from 0% to 6%, the material becomes increasingly brittle, with its interior transitioning from metallic to covalent bonds. However, the material toughness begins to improve from 6% to 9%, with the interior transitioning from covalent to metallic bonding. The performance improvement of Bi2Te2Se varies depending on the two electric field polarization vectors along [1 0 0] and [0 0 1] directions under strain. The material shows distinct application prospects in terms of absorption coefficient, reflectivity, refractive index, and lossiness under two directions. This paper provides a theoretical reference for the future mechanical and optical applications of Bi2Te2Se.

AB-INITIO STUDY OF STRUCTURAL, ELECTRONIC AND MAGNETIC PROPERTIES OF RbFeO3AND CsFeO3 MATERIALS

A density functional theory DFT was applied to calculate structural, electronic and magneticproperties of Alkali iron perovskites. Gradient generalized approximations GGA-PBE and GGA-WCwithin DFT were implemented in CASTEP code (Cambridge Serial Total Energy Package) to conductour calculations. Ultra-soft plane wave pseudo-potentials were used to solve Cohen-Sham equations. Forthe two materials RbFeO3 and CsFeO3, we found cubic and ferromagnetic ground states. Results indicatealso lattice parameters between 3,80A° and 3,96A° and magnetic moments between 4,45 µB and 4,57µB.Band structures showed that both materials were conductors. This work prospect that the two compoundscandidate to utilize in spintronics technology.

Structural, electronic, optical and vibrational properties of CdSiP2 from first-principles

We report the results of a first-principles research of the structural, electronic, linear and nonlinear responses, and vibrational properties of CdSiP2 based on the density functional theory using pseudopotential plane-wave approach. We calculate the energy band structure, dielectric function, absorption coefficient, reflectivity, refractive index, SHG susceptibility, and phonon dispersion curves. In order to obtain accurate band gap value of CdSiP2, the GW approximation method is used to calculate the quasiparticle band structure and the corrected band gap value is in excellent agreement with experimental measurements. Furthermore, the corrected band gap can be used as scissor shift for linear and nonlinear optical properties calculations. The linear-response theory is used to derive the phonon dispersion curves and density of states. All zone-center phonon modes are calculated and LO-TO splitting of the infrared modes are identified. The results show a good agreement with available experimental data and other calculations.

First-principles calculations to investigate structural, electronic, elastic, optical and transport properties of halide double perovskites Cs2ABF6 (AB = BiAu, AgIr, CuBi, GaAu, InAs, InAg, InAu, InSb and InBi) for solar cells and renewable energy applications

The first-principles calculations are used for a comprehensive study of the novel halide double perovskites by using the CASTEP code which is based on DFT. The correlational function of the GGA-PBE with the ultra-soft pseudo potential USP plane wave was utilized to carry out the present study. For all novel halide double perovskites, the lattice parameters were determined first, and the compounds were subjected to the mechanical stability criteria. From 0.56 to 4.99 eV, the Cs2ABF6 materials are found to be direct band-gaps. The dielectric functions of the materials of interest are large near and in the middle ultraviolet regions. They become smaller in the far and extreme ultraviolet regions. Furthermore, the Cs2ABF6 are found to be elastically stable, ductile, anisotropic and relatively low hard materials. A comprehensive analysis of the optoelectronics and thermoelectric nature with a given band gaps are carried out. This reflects the use of Cs2ABF6 in solar cells, energy storage devices, photovoltaic devices, radiation detectors, photonic crystals, light emitting diodes and thermoelectric generators. Thermoelectric coefficients such as the figure of merit thermal and electrical conductivities, Seebeck coefficient (S), and are also examined to check the possibility of these materials in the field of thermoelectric. The computed value of ZT reflects (ZT ∼ 1) Cs2ABF6 materials and reveals that such type of materials holds a virtuous route toward thermoelectric applicability.

Structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure effect: ab initio exploration

In this study, we employed the ab initio pseudopotential plane wave approach, utilizing the GGA-PBEsol exchange-correlation functional, to investigate the structural, elastic, and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under hydrostatic pressures ranging from 0 to 18 GPa. Apart from utilizing the GGA-PBEsol functional, this study also employed the GGA-PBE, GGA-WC, and LDA functionals to simulate the exchange-correlation interactions for computing the structural parameters. Our results show that the optimized lattice parameters are in good agreement with previously predicted values. Based on the calculated elastic moduli of a single crystal, we found that both BaLiCl3 and BaNaCl3 perovskites retain mechanical stability under hydrostatic pressures of up to 18 GPa. Furthermore, we calculated several other important parameters that describe the polycrystalline aggregates of these compounds, including the modulus of compressibility, the shear modulus, the Poisson’s ratio, Young’s modulus, the speeds of sound, and the Debye temperature. Additionally, we examined the temperature and pressure dependencies of the thermal coefficients of the perovskites using the quasi-harmonic approximation. Notably, all of the results presented in this study are reported for the first time and require further confirmation through experimental investigations. We hope that our findings contribute to a more comprehensive understanding of the structural and thermodynamic properties of BaXCl3 (X = Li, Na) perovskites under pressure.

Screening of ABF3 fluoroperovskites by using first-principles calculations

The CASTEP code based on DFT is used to investigate the fluoroperovskites with the general formula ABF3. The correlational function of the GGA-PBE with the ultra-soft pseudo potential USP plane wave was utilized to carry out the present study. For all fluoroperovskites, the lattice parameters were determined first, and the compounds were subjected to the mechanical stability criteria. The B/G ratio was utilized to determine the ductility or brittleness in the stable compounds. Then, the Poisson's ratio was used to verify the ductileness in the stable compounds. The Debye temperature and Cauchy pressure were also determined accordingly. The electronic properties were studied for the compounds which were proved ductile according to the Pugh's criteria and Poisson's ratio. Among the ductile compounds, CdSbF3 was found to have a band gap of 0.257 eV while zero band gap was found in all the other compounds. All the other materials possess the metallic nature due to having zero band gap. As a result of its semiconducting nature, CdSbF3 is found to be the best material for various applications.

Ab-initio study of electronic, mechanical and thermodynamic properties of β-Ti–15Nb–xSi alloys for biomaterials applications

In this paper, we used the first-principles method to investigate the structural, electronic, mechanical and thermodynamic parameters of the ternary [Formula: see text]-Ti–15Nb–xSi alloys with [Formula: see text][Formula: see text]wt.%. We have carried out theoretical computations inside the density functional theory (DFT) utilizing the generalized gradient approximation (GGA) with the Perdew–Burke–Ernzerhof (PBE) model. The random distribution of Nb atoms in the alloy was described by using both virtual crystal approximation (VCA), special quasirandom structure (SQS) and the coherent potential approximation (CPA) techniques, in combination with first-principles plane-wave pseudopotential (PW-PP) and exact muffin-tin orbital (EMTO) methods. We determined the elastic constants as well as the bulk, shear, Young’s modulus and Poisson’s ratio. Our structural results are in good agreement with the available experimental and theoretical results for the pure structure of the titanium. In addition, we have estimated the band structure and the density of state (DOS) for the electronic computations. Our findings demonstrate that all of the compounds are metallic, stable and meet the requirements for stability. Young’s modulus of Ti–15Nb–0.6Si and Ti–15Nb–1.6Si is 86.5[Formula: see text]GPa and 15.11[Formula: see text]GPa, respectively, which are similar to Young’s moduli of human bone (10–30[Formula: see text]GPa). All calculated parameters of the alloys decreased with increasing of Si concentration except for Poisson’s ratio, anisotropy and B/G ratio. Furthermore, all of the materials investigated showed ductile nature, and Young’s modulus values are needed for further applications. Excitations from the quasi-harmonic Debye approximation’s vibrational part were applied to the 0[Formula: see text]K free energy calculated via ab-initio calculations. The influence of temperatures up to 800 K on phase stability was investigated. These findings can be utilized to help designers create alternative low-modulus alloys for biomedical applications.

Analysis of XGaO3 (X = Ba and Cs) cubic based perovskite materials for photocatalytic water splitting applications: a DFT study

Energy conversion has become an important technology for meeting energy production and consumption in the modern era. Water splitting and solar cell technologies are projected to close the gap between demand and consumption. Therefore, XGaO3 (X = Ba and Cs) compounds having characteristics i.e., electrical, optical, mechanical, and structural are depicted by using a density functional theory (DFT) based CASTEP software with ultrasoft pseudo-potential plane-wave and Generalized Gradient Approximation and Perdew Burke Ernzerhof exchange correlation functional (GGA-PBE). According to the findings, all of these compounds have a cubic “pm3m” structure with space group 221. The CsGaO3 and BaGaO3 have direct and indirect band gaps, with respect to electronic band-structure recreations. Density of states like total density of states (TDOS) and partial density of states (PDOS) commend the extent of localization of electrons in numerous bands. The optical properties of these compounds are explored by adjusting dispersion curve/relation for theoretical dielectric function (DF) scale to the corresponding peaks. As a result, these materials could be used to consume light in the visible zone via photo catalysis. CsGaO3 in combination with BaGaO3 can produce effective results, so these compounds have a remarkable potential application for sensing and water splitting.

Phase stability and physical properties of lanthanum dicarbide under pressure

ABSTRACT First-principles calculations of electronic parameters, mechanical and dynamical stabilities on superconducting properties of the body-centered tetragonal intermetallic lanthanum dicarbide LaC2 have been reported at zero and high pressures. The investigated properties have been established through both full-potential-linearized augmented plane wave (FP-LAPW) and plane-wave pseudopotential (PW-PP) approaches, in conjunction with the generalized gradient approximation (GGA). Our investigations validate that the LaC2 crystal has a mechanical and dynamical stability under normal conditions. The generalised mechanical stability criteria applied to compressed LaC2, suggest that the compound remains stable for pressures below 18.30 GPa. The evaluated superconducting critical temperature Tc and the electron–phonon coupling parameter λ at zero pressure are found to be in excellent concordance with the experimental data. Furthermore, at elevated pressures, Tc and λ are predicted to decrease and the normalised specific heat jump remains unchanged.

Lithium-based perovskites materials for photovoltaic solar cell and protective rays window applications: a first-principle calculations

Perovskites are the key enabler materials for the solar cell applications in the achievement of high performance and low production costs. In this article, the structural, mechanical, electronic, and optical properties of rubidium-based cubic nature perovskite LiHfO3 and LiZnO3 are investigated. These properties are investigated using density-functional theory with the aid of CASTEP software by introducing ultrasoft pseudo-potential plane-wave (USPPPW) and GG-approximation-PB-Ernzerhof exchange–correlation functionals. It is investigated that the proposed compounds exhibit stable cubic phase and meet the criteria of mechanical stability by the estimated elastic properties. Also, according to Pugh's criterion, it is noted that LiHfO3 is ductile and LiZnO3 is brittle. Furthermore, the electronic band structure investigation of LiHfO3 and LiZnO3 shows that they have indirect bandgap (BG). Moreover, the BG analysis of the proposed materials shows that these are easily accessible. Also, the results for partial density of states (DOS) and total DOS confirm the degree of a localized electron in the distinct band. In addition, the optical transitions in the compounds are examined by fitting the damping ratio for the notional dielectric functions scaling to the appropriate peaks. At absolute zero temperature, the materials are observed as semiconductors. Therefore, it is evident from the analysis that the proposed compounds are excellent candidates for solar cells and protective rays applications.

Ab-initio and Monte Carlo studies of the structural, electronic and magnetic properties of V-doped ZnO compound

Realizing room-temperature ferromagnetic interactions in diluted magnetic semiconductors is a precondition for the future application of next-generation spin-based information technologies. However, finding effective strategies to alter the inherent magnetic coupling remains difficult. This paper aims to propose an approach for manipulating the ferromagnetism of (0.12%, 0.18%, 0.25%) V-doped ZnO (V-ZnO). The influence of V doping on the structural, electronic, and magnetic properties of ZnO is studied using first principles pseudo-potential plane wave method within the density functional theory (DFT). According to the first-principles calculations, the ferromagnetic ground state is maintained by a half-metallic electronic structure resulting from substantial hybridization between V-3d and O-2p electrons, and the calculations suggest that the ferromagnetism could be governed by the interactions between cluster spines in the VO4 tetrahedra. With the magnetic coupling strengths obtained by the green’s function method with the Wannier functions as a localized basis, the Monte Carlo simulation based on the Classical Ising model predicts the ferromagnetism of Zn1−xVxO (x = 0.12%, 0.18%, 0.25%) with Tc = 55 K, 165 K and 345 K. The observed results show that, as a diluted magnetic semiconductor, V-doped ZnO is an excellent candidate.