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| 1 | Calculation of Half-Metal, Debye and Curie Temperatures of Co_2 VAl Compound: First Principles Study显示文摘By FP-LAPW calculations, the structural, elastic, Debye and Curie temperatures, electronic and magnetic properties of Co2 VAl are investigated. The results indicate that Ferromagnetic(FM) phase is more stable than AntiFerromagnetic(AFM) and Non-magnetic(NM) ones. In addition, C11–C12> 0, C44> 0, and B > 0 so Co2 VAl is an elastically stable material with high Debye temperature. Also, the B/G ratio exhibits a ductility behavior. The relatively high Curie temperature provides it as a favorable material for spintronic application. It's electronic and magnetic properties are studied by GGA+U approach leading to a 100% spin polarization at Fermi level. | Arash Boochani Heidar Khosravi Jabbar Khodadadi Shahram Solaymani Masoud Majidiyan Sarmazdeh Rohollah Taghavi Mendi Sayed Mohammad Elahi | 2015 | Communications in Theoretical Physics2015，63，5： | 1 |
| 2 | Elastic and optical properties of zinc-blende CrSb and its effective mass显示文摘The elastic, optical, and effective mass properties of CrSb in zinc-blende(ZB) phase were investigated.The calculations were carried out using the full-potential linearized augmented plane wave plus local orbital according to the density functional theory. The results of elastic calculations by generalized gradient approximation and local density approximation approximations indicate that ZB CrSb is a ductile material and its Debye temperature is rather low. Band structure and density of state calculations introduce the ZB CrSb as a half-metal with spin polarization of100 %. In metal state, 16 th and 17 th bands cut off the Fermi level. Calculations study the effective mass, Fermi velocity,and Fermi surface at 16 th and 17 th bands. In continue,optical quantities such as dielectric function, energy loss function, and optical conductivity were investigated. | Sahar Rezaee Arash Boochani Masoud Majidiyan Atefeh Ghaderi Shahram Solaymani Mosayeb Naseri | 2014 | Rare Metals2014，33，5： | 0 |
| 3 | Ti Impurity Effect on the Optical Coefficients in 2D Cu_2Si: A DFT Study显示文摘The electronic and optical properties of 2D Cu_2Si and Cu_2Si:Ti are investigated based on the density functional theory(DFT) using the FP-LAPW method and GGA approximation. The 2D Cu_2Si has metallic and non magnetic properties, whereas adding Ti impurity to its structure changes the electronic behavior to the half-metallic with 3.256μB magnetic moment. The optical transition is not occurred in the infrared and visible area for the 2D Cu_2Si in x-direction and by adding Ti atom, the real part of dielectric function in the x-direction, Re(ε(ω))_x is reached to a Dirac peak at this energy range. Moreover, the absorption gap tends to zero in x-direction of the 2D Cu_2Si:Ti. | Bromand Nourozi Arash Boochani Ahmad Abdolmaleki Elmira Sartpi Pezhman Darabi Sirvan Naderi | 2018 | Communications in Theoretical Physics2018，69，1： | 0 |
| 4 | Structure,morphology and electrical resistance of W_(x)N thin film synthesized by HFCVD method with various N_(2) contents显示文摘Tungsten nitride(W_(x)N)thin films with good crystalline structure,high quality and relatively low resistivity were deposited by hot filament chemical vapor deposition(HFCVD)technique at different mixtures of N2 and Ar gases.Experimental data demonstrate that different N_(2) contents in gas mixture strongly affect microstructure,phase formation,texture morphology and resistivity of the W_(x)N films.According to X-ray diffraction(XRD)patterns,the growth of tungsten nitride films promotes δ-WN phase for lower N_(2) contents in gas mixture.At higher N_(2) contents,a phase transition is observed in the tungsten nitride films.Both hexagonal δ-WN and cubic β-W_(2)N phases coexist,and WN phase approximately disappears with N_(2) contents in the gas mixture increasing.Scanning electron microscope(SEM)images for deposited films at lower N_(2) contents in gas mixture indicate a definite dense columnar nanostructure.The electrical resistivity results exhibit a significant drop for the W_(x)N thin films with N_(2) contents in the mixed gas increasing.The changes in N_(2) content in gas mixture are found to be responsible for variation in the film resistivity values.Thus,the deposited tungsten nitride thin film at higher N_(2) contents in gas mixture has noncolumnar microstructure and lower resistivity,which may be used as a superior diffusion barrier. | Somayeh Asgary Mohammad Reza Hantehzadeh Mahmood Ghoranneviss Arash Boochani | 2020 | Rare Metals2020，39，12： | 0 |
| 5 | Thermodynamic Stability, Half-Metallic and Optical Properties of Sc_(2)CoSi [001] Film:a DFT Study显示文摘The electronic and optical characteristics of the Sc2 CoSi Heusler with L21 structure and also the surface effect on electronic and optical properties, and the ?lms thermodynamic stability of the [001] direction in four cases including:Sc-Sc, Sc-Co, Sc-Si and Co-Si terminations are studied using the ?rst principles calculations(FPLAPW) within the framework of the density functional theory(DFT). The band structure calculations represent the ferromagnetic halfmetallic properties with 100% spin polarization and 0.54 e V indirect gap in spin down for Sc2 CoSi bulk with optimized lattice parameters of 6.25 A?. The total magnetic moment obtained for this compound is-1.0 μB, which is in accordance with Slater-Pauling rule. The half-metallic(HM) behavior by 100% spin polarization at Fermi level is occurred in the Sc-Si termination with a 0.32 eV gap in down spin. The optical responses have been calculated for the bulk and ScSi termination by a red shift in these parameters and the metallic treatments have been increased. According to the thermodynamic phase diagrams, it is shown the Sc-Si and Sc-Sc terminations are more stable than other terminations. | Maliheh Amiri Hossein Akbari Bashir Nedaee-shakarab Arash Boochani Amin Aminian Yousof Zangeneh Sirvan Naderi | 2019 | Communications in Theoretical Physics2019，71，4： | 0 |
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