{"product_id":"calculation-the-structure-and-electronic-properties-of-tab2-using-dft-von-maryam-masoudi","title":"Calculation the structure and electronic properties of TaB2 using DFT","description":"\u003cp\u003eBorides of transition metals are rather attractive materials for wide scale application in various fields of machine-building, metallurgy, instrument-making, chemical industry, etc. In this work, structural parameters and electronic properties of Tantalum diboride (TaB2) compound have been calculated and investigated in hexagonal phase with p6\/mmm space group. The calculations have been performed with ultrasoft pseudopotential in the frame work of Density Functional Theory (DFT). Density functional theory provides a powerful tool for computations of the quantum state of atoms, molecules and solids, and of ab-initio molecular dynamics. These calculations have been done by using the plane waves (pw) method that implemented in Quantum Espresso package.\u003c\/p\u003e\u003cdiv class=\"aw-variant-hidden-subtitle-div\" id=\"aw-variant-subtitle-9783659597602\"\u003e\u003ch3\u003e\u003c\/h3\u003e\u003c\/div\u003e","brand":"Autorenwelt Shop","offers":[{"title":"Softcover - 9783659597602","offer_id":39467370119261,"sku":"9783659597602","price":35.9,"currency_code":"EUR","in_stock":true}],"thumbnail_url":"\/\/cdn.shopify.com\/s\/files\/1\/0940\/0622\/files\/6290d157-2842-4b9f-b51e-ac774b15d51b.jpg?v=1757825004","url":"https:\/\/shop.autorenwelt.de\/products\/calculation-the-structure-and-electronic-properties-of-tab2-using-dft-von-maryam-masoudi","provider":"Autorenwelt Shop","version":"1.0","type":"link"}