First principles calculations for electronic, optical and magnetic properties of full heusler compounds

Abstract

For the investigation of structural, electronic, optical and magnetic properties of Co2CrZ (Z= In, Sb, Sn) compounds, we have used two different methods. One is based on full potential linearized augmented plane wave (FP-LAPW) method as implemented in WIEN2k and second is pseudo potential method as implemented in Atomistic Tool Kit-Virtual NanoLab (ATK-VNL). These compounds show zero band gap in their majority-spin and minority-spin representing metallic behavior except the compound Co2CrSb, which is showing the band gap 0.54 eV in their minority-spin near the Fermi level and viewing 100% spin polarization; which is implemented in WIEN2k code. Further, the compound Co2CrSb has been found to be perfectly half-metallic ferromagnetic (HMF). However, above mentioned compounds shows zero band gap in ATK-VNL code. Calculations performed using WIEN2k code shows the magnetic moment of these compounds Co2CrZ (Z= In, Sb, Sn) 3.11, 5.00 and 4.00µB respectively. However, the respective magnetic moment of these compounds is found to be 3.14, 5.05 and 4.12µB in ATK-VNL code. Calculated magnetic moments have good agreement with the Slater-Pauling behavior. Optical properties play an important role to understand the nature of material for optical phenomenon and optoelectronics devices. Value of absorption coefficient and optical conductivity of Co2CrSb is greatest than other two compounds. From the absorption and reflection spectra relation, observations indicate that absorption and reflectivity are inversely proportional to each other.

Boron Nitride Nanotubes for Curcumin Delivery as an Anticancer Drug: A DFT Investigation

“…Using Virtual Nano Lab software (VNL 2017.1) [31], a total of two (2) identical BNNTs were created for the configuration after which the curcumin drugs interacted with the BNNTs via internal and external adsorption, resulting in two (2) different configurations of the BNNT-curcumin drug model. Adsorption was performed with no replacement of the boron or nitrogen atoms.…”

“…The Quantum Espresso kit [31] was used to perform first-principal computations based on DFT/LDA. Plane-wave pseudopotentials in combination with LDA as functional exchange correlations, Ultrasoft pseudopotentials (XC), were used to simulate all electrons.…”