Tight-binding calculations of the band structure and total energies of the various phases of magnesium
Tight-binding calculations of the band structure and total energies of the various phases of magnesium
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DOI：
10.1103/physrevb.65.134101
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发表时间：
2002-03
影响因子：
3.7
通讯作者：
H. Gotsis;D. Papaconstantopoulos;M. Mehl
中科院分区：
文献类型：
--
作者：
H. Gotsis;D. Papaconstantopoulos;M. Mehl
紧束缚计算镁在各种晶体结构的报告使用非正交紧束缚模型的参数选择，以适应准确的第一性原理的结果。这些参数正确地预测了hcp是稳定的晶体结构。我们计算了电子性质（能带结构和态密度），弹性常数，声子频率在高对称点，表面能，表面电子结构，堆垛层错能，一个小的立方簇的能量，最后，动力学性质。我们发现很好的协议与以前的计算和实验。
Tight-binding calculations for Mg in a variety of crystal structures are reported using the nonorthogonal tight-binding model with parameters selected to fit accurately first-principles results. These parameters correctlypredict hcp to be the stable crystal structure. We have calculated electronic properties (band structure and density of states), elastic constants, phonon frequencies at high-symmetry points, surface energies, surface electronic structure, stacking fault energies, the energy of a small cubic cluster, and finally, dynamical properties. We find good agreement with previous calculations and experiment.