Fermi surface properties of AB3 (A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure
Fermi surface properties of AB3 (A = Y, La; B = Pb, In, Tl) intermetallic compounds under pressure
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DOI：
10.1088/0953-8984/25/15/155501
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发表时间：
2013-04
期刊：
影响因子：
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通讯作者：
Swetarekha Ram;V. Kanchana;A. Svane;S. Dugdale;N. Christensen
中科院分区：
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作者：
Swetarekha Ram;V. Kanchana;A. Svane;S. Dugdale;N. Christensen
采用全势线性缀加平面波（FP-LAPW）方法，在交换关联泛函的局域密度近似下，考虑自旋轨道耦合，研究了AB 3（A =La，Y; B =Pb，In，Tl）化合物的电子结构、态密度、费米面和弹性性质.在压缩条件下，所有的同构AB 3化合物的费米面拓扑结构都发生了变化（对于LaPb 3，在V/V0 = 0.90（压力= 8 GPa），对于AIn 3，在V/V0 = 0.98（压力= 1.5 GPa），对于AT 13，V/V0 = 0.80（压力超过18 GPa）），尽管其在零压力下的电子结构与LaPb 3非常相似。对于LaPb 3，C44弹性常数在压力（相当于8 GPa）下的软化可能与X点周围新空穴的出现有关。从计算的弹性性能和其他力学性能来看，所有研究的化合物本质上都是韧性的，具有弹性各向异性。费米能级（EF）的态主要由B p态构成，其中A d态的贡献很大.对于La化合物，小的杂化的La f状态也发生在EF周围。
The electronic structures, densities of states, Fermi surfaces and elastic properties of AB3 (A =La, Y; B =Pb, In, Tl) compounds are studied under pressure using the full-potential linear augmented plane wave (FP-LAPW) method within the local density approximation for the exchange–correlation functional and including spin–orbit coupling. Fermi surface topology changes are found for all the isostructural AB3 compounds under compression (at V/V0 = 0.90 for LaPb3 (pressure = 8 GPa), at V/V0 = 0.98 for AIn3 (pressure = 1.5 GPa), at V/V0 = 0.80 for ATl3 (pressure in excess of 18 GPa)) apart from YPb3, although its electronic structure at zero pressure is very similar to that of LaPb3. For LaPb3 a softening of the C44 elastic constant under pressure (equivalent to 8 GPa) may be related to the appearance of a new hole pocket around the X point. From the calculated elastic properties and other mechanical properties, all the compounds investigated are found to be ductile in nature with elastic anisotropy. The states at the Fermi level (EF) are dominated by B p states with significant contributions from the A d states. For the La compounds, small hybridizations of the La f states also occur around EF.