Structural, electronic, and bonding properties of liquid water from first principles

1999 ◽  
Vol 111 (8) ◽  
pp. 3572-3580 ◽  
Author(s):  
Pier Luigi Silvestrelli ◽  
Michele Parrinello
Keyword(s):  
Liquid Water ◽  
First Principles ◽  
Bonding Properties

scholarly journals Network equilibration and first-principles liquid water

2004 ◽  
Vol 121 (22) ◽  
pp. 11136 ◽  
Author(s):  
M. V. Fernández-Serra ◽  
Emilio Artacho
Keyword(s):  
Liquid Water ◽  
First Principles

scholarly journals Physical Properties Investigations of Ternary-Layered Carbides M2PbC (M = Ti, Zr and Hf): First-Principles Calculations

Crystals ◽  
2021 ◽  
Vol 11 (12) ◽  
pp. 1445
Author(s):  
Tahani A. Alrebdi ◽  
Mohammed Benali Kanoun ◽  
Souraya Goumri-Said
Keyword(s):  
Elastic Constants ◽  
First Principles ◽  
Mechanical Stability ◽  
Electronic Band Structure ◽  
Max Phase ◽  
Mechanical And Thermal Properties ◽  
First Principles Calculations ◽  
Electronic Band ◽  
Bonding Properties ◽  
Structure Density

We investigated structure optimization, mechanical stability, electronic and bonding properties of the nanolaminate compounds Ti2PbC, Zr2PbC, and Hf2PbC using the first-principles calculations. These structures display nanolaminated edifices where MC layers are interleaved with Pb. The calculation of formation energies, elastic moduli and phonons reveal that all MAX phase systems are exothermic, and are intrinsically and dynamically stable at zero and under pressure. The mechanical and thermal properties are reported with fundamental insights. Results of bulk modulus and shear modulus show that the investigated compounds display a remarkable hardness. The elastic constants C11 and C33 rise more quickly with an increase in pressure than that of other elastic constants. Electronic and bonding properties are investigated through the calculation of electronic band structure, density of states, and charge densities.

scholarly journals Structure and chemistry of graphene oxide in liquid water from first principles

2020 ◽  
Vol 11 (1) ◽  
Author(s):  
Félix Mouhat ◽  
François-Xavier Coudert ◽  
Marie-Laure Bocquet
Keyword(s):  
Graphene Oxide ◽  
Liquid Water ◽  
First Principles

scholarly journals Reactivity and energy level of a localized hole in liquid water

2018 ◽  
Vol 20 (48) ◽  
pp. 30281-30289 ◽  
Author(s):  
Francesco Ambrosio ◽  
Alfredo Pasquarello
Keyword(s):  
Energy Level ◽  
Liquid Water ◽  
First Principles ◽  
Hole Capture ◽  
Redox Level

Reaction and redox level of hole capture in liquid water from first principles.

scholarly journals High-pressure formation of antimony nitrides: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (5) ◽  
pp. 2448-2452
Author(s):  
Lili Lian ◽  
Yan Liu ◽  
Da Li ◽  
Shuli Wei
Keyword(s):  
Phase Transition ◽  
High Pressure ◽  
Electronic Properties ◽  
Structural Phase Transition ◽  
First Principles ◽  
Structural Phase ◽  
First Principles Study ◽  
Bonding Properties ◽  
First Principles Method

The structural phase transition, electronic properties, and bonding properties of antimony nitrides have been studied by using a first principles method.

Phase Stability and Role of Ternary Additions on Electronic and Mechanical Properties of Aluminum Intermetallics

1990 ◽  
Vol 213 ◽  
Author(s):  
A.J. Freeman ◽  
T. Hong ◽  
W. Lin ◽  
Jian-Hua Xu
Keyword(s):  
Mechanical Properties ◽  
Phase Stability ◽  
First Principles ◽  
Local Density ◽  
Electronic Charge ◽  
Intermetallic Alloys ◽  
Phase Boundaries ◽  
Bonding Properties ◽  
Ternary Additions

ABSTRACTFirst principles total energy local density method have addressed the problems of (i) bonding, cohesion and phase stability and (ii) the role of ternary additions, anti-phase boundaries (APB's) and other faults in determining the structural, electronic and mechanical properties of aluminum intermetallic alloys. A key goal has been to attempt to understand, at the electronic level, fundamental quantities that may be related to the crucial brittleness vs. ductility issue in high temperature Ni and Ti and other aluminides. Other contrasts between observed ductility properties of related systems (e.g., NiAl and RuAl) are related to their differing electronic and bonding properties, particularly the nature of p-d hybridization and the directional properties of their electronic charge distrubutions - especially for states near the Fermi energy.

scholarly journals Copper halide diselenium: predicted two-dimensional materials with ultrahigh anisotropic carrier mobilities

RSC Advances ◽  
2020 ◽  
Vol 10 (14) ◽  
pp. 8016-8026 ◽  
Author(s):  
Fazel Shojaei ◽  
Maryam Azizi ◽  
Zabiollah Mahdavifar ◽  
Busheng Wang ◽  
Gilles Frapper
Keyword(s):  
Band Gap ◽  
First Principles ◽  
Two Dimensional ◽  
Copper Halide ◽  
New Class ◽  
Two Dimensional Materials ◽  
Bonding Properties ◽  
High Carrier ◽  
Indirect Band Gap ◽  
Very High

The physical and bonding properties of a new class of two-dimensional materials – CuXSe2 (X = Cl, Br) – are investigated using first-principles methods. 2D CuXSe2 are indirect band gap and possess extremely anisotropic and very high carrier mobilities.

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