This research work studies the structural, electronic and magnetic properties of Ge1_xTi_xTe (for x=0.25, 0.50, 0.75, 1) compounds in rock-salt structure based on first-principles spin-polarized density functional theory. As it is implemented in WIEN2k code, the full-potential augmented plane-wave method was used in the investigation. To evaluate the structural properties of compounds, the exchange-correlation term is estimated using PBE-GGA approximation. For the other properties such as the electronic structures, densities of states and local moments, the generalized gradient approximation PBE-GGA+U is used. The analysis of spin-polarized density of states has shown the half-metallic ferromagnetic character when x=0.50 and 0.75; while at x=0.25, we obtained near half-metallic behavior. In order to validate the effects resulting from exchange splitting process, we calculated the exchange constants N0α and N0β. For Ti atomics sites, the value of total magnetic moment has been estimated equal to 2μB in all studied compounds. We have found that the local magnetic moment of Ti is reduced and small local magnetic moments on nonmagnetic atomics sites of Ge and Te were created by the p-d hybridization effect.

中文翻译：

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掺钛铁磁性碲化锗（GeTe）半金属度的预测

这项研究工作研究了锗的结构、电子和磁性1_X钛_XTe（对于X=0.25, 0.50, 0.75, 1) 基于第一性原理自旋极化密度泛函理论的岩盐结构化合物。由于它是在 WIEN2k 代码中实现的，因此在调查中使用了全势增强平面波方法。为了评估化合物的结构特性，使用 PBE-GGA 近似估计交换相关项。对于其他性质，如电子结构、态密度和局部矩，广义梯度近似 PBE-GGA+ü用来。自旋极化态密度的分析表明，当X=0.50和 0.75；而在X=0.25，我们获得了接近半金属的行为。为了验证交换分裂过程产生的影响，我们计算了交换常数ñ0α和ñ0β. 对于 Ti 原子位点，总磁矩的值估计等于2μ乙在所有研究的化合物中。我们发现 Ti 的局部磁矩减小，并且在 Ge 和 Te 的非磁性原子位置上的小局部磁矩是由 pd 杂化效应产生的。