Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds
Electronic Band Structure and Heat Capacity Calculation of Some TlX (X = Sb, Bi) Compounds作者机构：Department of Physics AISECT University Bhopal India Department of Engineering Physics NRI Institute of Research & Technology Bhopal India Department of Physics Dr. CV Raman University Bilaspur India
出 版 物：《Advances in Materials Physics and Chemistry》 (材料物理与化学进展（英文）)
年 卷 期：2016年第6卷第3期
页 面：47-53页
学科分类：07[理学] 0701[理学-数学] 070101[理学-基础数学]
主 题：Thallium Pnictides TB-LMTO Electronic Band Structure Heat Capacities Debye Temperature
摘 要：The tight binding linear muffin-tin-orbital (TB-LMTO) method within the local density approximation (LDA) has been used to calculate structural and electronic properties of thallium pnictides TlX (X = Sb, Bi). As a function of volume, the total energy is evaluated. Apart from this, equilibrium lattice parameter, bulk modulus, first order derivative, electronic and lattice heat co-efficient, Debye temperature and Grüneisen constants, band structure and density of states are calculated. From energy band diagram, we observed metallic behaviour in TlSb and TlBi compounds. The equilibrium lattice constants agreed well with the available data.
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