First Principles Lattice Dynamics of Transition Metals

1984 ◽  
pp. 345-462 ◽  
Author(s):  
Werner Weber
Keyword(s):  
Transition Metals ◽  
First Principles ◽  
Lattice Dynamics

scholarly journals Coupling of lattice dynamics and configurational disorder in metal deficient Al1−δB2 from first-principles

2021 ◽  
Vol 130 (1) ◽  
pp. 015110
Author(s):  
Erik Johansson ◽  
Fredrik Eriksson ◽  
Annop Ektarawong ◽  
Johanna Rosen ◽  
Björn Alling
Keyword(s):  
First Principles ◽  
Lattice Dynamics

Effect of 3d-transition metals doped in ZnO monolayers on the CO2 electrochemical reduction to valuable products: first principles study

2021 ◽  
Vol 550 ◽  
pp. 149380
Author(s):  
Pornsawan Sikam ◽  
Kaito Takahashi ◽  
Thantip Roongcharoen ◽  
Thanadol Jitwatanasirikul ◽  
Chirawat Chitpakdee ◽  
...  
Keyword(s):  
Transition Metals ◽  
Electrochemical Reduction ◽  
First Principles ◽  
First Principles Study

scholarly journals Lattice dynamics effects on finite-temperature stability of R 1−Fe (R = Y, Ce, Nd, Sm, and Dy) alloys from first principles

2021 ◽  
pp. 159754
Author(s):  
Guangzong Xing ◽  
Takahiro Ishikawa ◽  
Yoshio Miura ◽  
Takashi Miyake ◽  
Terumasa Tadano
Keyword(s):  
First Principles ◽  
Finite Temperature ◽  
Lattice Dynamics ◽  
Temperature Stability

An origin of excess vibrational entropies at grain boundaries in Al, Si and MgO: a first-principles analysis with lattice dynamics

2021 ◽  
Author(s):  
T. Yokoi ◽  
K. Ikawa ◽  
A. Nakamura ◽  
K. Matsunaga
Keyword(s):  
Bond Length ◽  
Grain Boundaries ◽  
First Principles ◽  
Lattice Dynamics ◽  
Excess Entropy ◽  
First Principle ◽  
Length Changes

Excess vibrational entropies are examined by performing first-principle lattice dynamics for grain boundaries in MgO, Al and Si. Bond-length changes are critical for excess entropy, although their bonding nature is originally very different.

Semiconducting antiferromagnetism in MgH 2 doped with 3 d transition metals: A first-principles view

2017 ◽  
Vol 441 ◽  
pp. 799-805 ◽  
Author(s):  
Yi-Lin Lu ◽  
Shengjie Dong ◽  
Wei Zhou ◽  
Yanyu Liu ◽  
Hui Zhao ◽  
...  
Keyword(s):  
Transition Metals ◽  
First Principles

Dynamic Stability of Ni FCC Crystal under Isotropic Tension

2013 ◽  
Vol 592-593 ◽  
pp. 47-50
Author(s):  
Petr Řehák ◽  
Miroslav Černý
Keyword(s):  
Dynamic Stability ◽  
Wave Vector ◽  
First Principles ◽  
Lattice Dynamics ◽  
Harmonic Approximation ◽  
Tensile Loading ◽  
The Other ◽  
Other Hand ◽  
Critical Strains

Lattice dynamics and stability of fcc crystal of Ni under isotropic (hydrostatic) tensile loading are studied from first principles using supercell method and a harmonic approximation. According to the results, strength of the crystal is determined by occurrence of an instability related to soft phonons with finite wave vector. On the other hand, the critical strains and stresses associated with such instabilities are only slightly lower than those related to the volumetric instability.

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