TRANSITION-METAL HYDRIDES - ELECTRONIC-STRUCTURE AND HEATS OF FORMATION
TRANSITION-METAL HYDRIDES - ELECTRONIC-STRUCTURE AND HEATS OF FORMATION
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DOI：
10.1103/physrevb.17.1940
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发表时间：
1978-01-01
影响因子：
3.7
通讯作者：
WEISS, JA
中科院分区：
文献类型：
--
作者：
GELATT, CD;EHRENREICH, H;WEISS, JA
用过渡金属氢化物的电子结构计算了三维和四维氢化物的结合能，以及非化学计量比的铜、钯氢化物的单粒子态寿命。给出了一个简单的公式，它描述了氢化物结合能的主要贡献：(I)由纯金属带结构的态形成的金属-氢键能级，这些态关于所加质子的位置具有S对称性；(Ii)由于所加的吸引势，金属d带的结合略有增加；以及(Iii)在金属电子海中增加一个额外的电子。经氢位库仑排斥修正后的计算，定性地再现了过渡金属氢化物生成热的实验趋势。单粒子寿命计算与丁格尔温度测量定量一致，正确地预测了α相PDH费米表面空穴片上存在本质上无阻尼态。
Calculations of the electronic structure of transition-metal hydrides are applied to the cohesive energy of 3 d and 4 d monohydrides, and the single-particle lifetime of states in nonstoichiometric Cu and Pd hydrides. A simple formula is presented which delineates the principal contributions to the cohesive energy of the hydrides:(i) the formation of a metal-hydrogen bonding level derived of states of the pure metal band structure which have s symmetry about the site of the added proton,(ii) a slight increase in binding of the metal d bands due to the added attractive potential, and (iii) the addition of an extra electron to the metal electron sea. The calculations, corrected for Coulomb repulsion at the hydrogen sites, qualitatively reproduce the experimental trends of the heats of formation of the transition-metal hydrides. The single-particle lifetime calculations are in quantitative agreement with Dingle-temperature measurements and they correctly predict the existence of essentially undamped states on the hole sheets of the α-phase PdH Fermi surface.