Structural, magnetic, electronic, and phonon properties of NdNiO2 under pressure from first-principles

In this paper, the structural, elastic and phonon properties of Ti 3 Al and Y 3 Al in L1 2( Cu 3 Al ) phase are studied by performing first-principles calculations within the generalized gradient approximation. The calculated lattice constants, static bulk moduli, first-order pressure derivative of bulk moduli and elastic constants for both compounds are reported. The phonon dispersion curves along several high-symmetry lines at the Brillouin zone, together with the corresponding phonon density of states, are determined using the first-principles linear-response approach of the density functional perturbation theory. Temperature variations of specific heat in the range of 0–500 K are obtained using the quasi-harmonic model.

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Stable structure of platinum carbides: A first principles investigation on the structure, elastic, electronic and phonon properties

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2011.05.014 ◽

2011 ◽

Vol 129 (3) ◽

pp. 816-822 ◽

Cited By ~ 41

Author(s):

Venu Mankad ◽

Nikita Rathod ◽

Sanjay D. Gupta ◽

Sanjeev K. Gupta ◽

Prafulla K. Jha

Keyword(s):

First Principles ◽

Stable Structure ◽

Phonon Properties

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First-principles calculations on elastic, magnetoelastic, and phonon properties of Ni 2 FeGa magnetic shape memory alloys

Chinese Physics B ◽

10.1088/1674-1056/27/1/016201 ◽

2018 ◽

Vol 27 (1) ◽

pp. 016201

Author(s):

Wangqiang He ◽

Houbing Huang ◽

Zhuhong Liu ◽

Xingqiao Ma

Keyword(s):

Shape Memory Alloys ◽

Shape Memory ◽

First Principles ◽

First Principles Calculations ◽

Magnetic Shape Memory ◽

Magnetic Shape Memory Alloys ◽

Phonon Properties

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Effects of biaxial tensile strain on the first-principles-driven thermal conductivity of buckled arsenene and phosphorene

Physical Chemistry Chemical Physics ◽

10.1039/c8cp05342a ◽

2018 ◽

Vol 20 (43) ◽

pp. 27611-27620 ◽

Cited By ~ 12

Author(s):

Armin Taheri ◽

Carlos Da Silva ◽

Cristina H. Amon

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Tensile Strain ◽

2D Materials ◽

Two Dimensional ◽

First Principles Study ◽

Biaxial Tensile ◽

Biaxial Tensile Strain ◽

Phonon Properties

A first-principles study is conducted to investigate the effect of biaxial tensile strain on phonon properties and thermal conductivity of buckled phosphorene and arsenene, novel two-dimensional (2D) materials of group-VA.

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Phonon properties of copper oxide phases from first principles

Physical Review B ◽

10.1103/physrevb.96.075202 ◽

2017 ◽

Vol 96 (7) ◽

Cited By ~ 5

Author(s):

Marcel Giar ◽

Markus Heinemann ◽

Christian Heiliger

Keyword(s):

Copper Oxide ◽

First Principles ◽

Oxide Phases ◽

Phonon Properties

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Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

Physical Chemistry Chemical Physics ◽

10.1039/c7cp06065c ◽

2017 ◽

Vol 19 (47) ◽

pp. 32072-32078 ◽

Cited By ~ 30

Author(s):

Aamir Shafique ◽

Young-Han Shin

Keyword(s):

Thermal Conductivity ◽

First Principles ◽

Lattice Thermal Conductivity ◽

Boltzmann Transport Equation ◽

Strain Engineering ◽

First Principles Calculations ◽

Boltzmann Transport ◽

Phonon Group Velocity ◽

Phonon Lifetime ◽

Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

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