Calculated energy-band structures and chemical bonding in titanium and vanadium carbides, nitrides and oxides
Calculated energy-band structures and chemical bonding in titanium and vanadium carbides, nitrides and oxides
复制标题
DOI：
10.1016/0022-3697(88)90037-6
复制
发表时间：
1988
影响因子：
4
通讯作者：
V. Zhukov;V. Gubanov;O. Jepsen;N. Christensen;O. Andersen
中科院分区：
文献类型：
--
作者：
V. Zhukov;V. Gubanov;O. Jepsen;N. Christensen;O. Andersen
用LMTO-ASA方法自洽地计算了TiCx，TiNx，TiOx，VCx，VNx和VOx（x = 1.0和0.75）的能带结构.测定了平衡晶格常数、体弹性模量、结合能和空位形成能。在计算结果的基础上，分析了现有的体积模量、结合能和一些电磁数据（霍尔效应、磁化率、热电势）的实验数据。
The energy-band structures of TiCx, TiNx, TiOx, VCx, VNxand VOx, forx= 1.0 and 0.75, have been calculated self-consistently by the LMTO-ASA method. The equilibrium lattice constants, the bulk moduli, the cohesive energies, and the energies of vacancy formation have been determined. The available experimental data for the bulk moduli, cohesive energies and some electromagnetic data (Hall effect, magnetic susceptibility, thermopower) have been analyzed on the basis of the calculated results.