Promising Bialkali Bismuthides Cs(Na, K)2Bi for High-Performance Nanoscale Electromechanical Devices: Prediction of Mechanical and Anisotropic Elastic Properties under Hydrostatic Tension and Compression and Tunable Auxetic Properties

Electronic structure and optical properties of Na2KSb and NaK2Sb from first-principles many-body theory

(2021) Raymond Amador et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

Highly stable full Heusler order Cs(Na, K)2Bi with diverse topological phases controlled by strain engineering

(2021) Shahram Yalameha et al.   Materials Science and Engineering B-Advanced Functional Solid-State Materials

WIEN2k: An APW+lo program for calculating the properties of solids

(2020) Peter Blaha et al.   JOURNAL OF CHEMICAL PHYSICS

First principles study of the thermodynamic, mechanical and electronic properties of crystalline phases of Chromium Nitrides

(2020) Laura I. Tenelanda-Osorio et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Elastic anisotropies and thermal properties of cubic TMIr (TM=Sc, Y, Lu, Ti, Zr and Hf): A DFT calculation

(2019) Weizong Bao et al.   Materials Research Express

Investigating the effect of elastic anisotropy on martensitic phase transformations at the nanoscale

(2019) Mahdi Javanbakht et al.   COMPUTATIONAL MATERIALS SCIENCE

Ab-initio thermodynamic and elastic properties of AlNi and AlNi3 intermetallic compounds

(2018) Shahram Yalameha et al.   INTERNATIONAL JOURNAL OF MODERN PHYSICS B

IRelast package

(2018) M. Jamal et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Hydrostatic strain-induced topological phase of KNa2Sb

(2018) Shahram Yalameha et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Elastic properties and stability of Heusler compounds: Cubic Co2YZ compounds with L21 structure

(2018) Shu-Chun Wu et al.   JOURNAL OF APPLIED PHYSICS

Structural properties, elastic anisotropies and thermal conductivities of tetragonal LnB2C2 (Ln = Rare Earth) compounds from first-principles calculations

(2018) Weizong Bao et al.   CERAMICS INTERNATIONAL

Half-metallicity and magnetism of Heusler alloys Co 2 HfZ (Z = Al, Ga, Ge, Sn)

(2017) Salma Babiker A. et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

First-principles study of mechanical, exchange interactions and the robustness in Co 2 MnSi full Heusler compounds

(2017) A. Akriche et al.   JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS

Synthesis and x-ray characterization of sputtered bi-alkali antimonide photocathodes

(2017) M. Gaowei et al.   APL Materials

Solving the Christoffel equation: Phase and group velocities

(2016) Jan W. Jaeken et al.   COMPUTER PHYSICS COMMUNICATIONS

Pressure-induced topological phases of KNa2Bi

(2016) I. Yu. Sklyadneva et al.   Scientific Reports

Influence of anisotropic elasticity on the mechanical properties of fivefold twinned nanowires

(2015) Florian Niekiel et al.   JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS

First principles phonon calculations in materials science

(2015) Atsushi Togo et al.   SCRIPTA MATERIALIA

First-principle studies of the stability, electronic and elastic properties of trigonal-type M2N (M=Cr, V, Nb and Ta)

(2014) Ran Yu et al.   SOLID STATE COMMUNICATIONS

Study on negative Poisson’s ratio of auxetic yarn under tension: Part 2 – Experimental verification

(2014) Zhaoqun Du et al.   TEXTILE RESEARCH JOURNAL

Commentary: The Materials Project: A materials genome approach to accelerating materials innovation

(2013) Anubhav Jain et al.   APL Materials

Soft Modes and Structural Phase Transitions

(2012) R. A. Cowley   INTEGRATED FERROELECTRICS

The elastic and mechanical properties of MB12 (M=Zr, Hf, Y, Lu) as a function of pressure

(2012) Nurettin Korozlu et al.   JOURNAL OF ALLOYS AND COMPOUNDS

Dirac semimetal and topological phase transitions inA3Bi (A=Na, K, Rb)

(2012) Zhijun Wang et al.   PHYSICAL REVIEW B

Pressure effect on the electronic and optical properties of the alkali antimonide semiconductors Cs3Sb, KCs2Sb, CsK2Sb and K3Sb: Ab initio study

(2010) L. Kalarasse et al.   JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS

Ab initio molecular simulations with numeric atom-centered orbitals

(2009) Volker Blum et al.   COMPUTER PHYSICS COMMUNICATIONS

Enthalpies of formation of magnesium compounds from first-principles calculations

(2009) Hui Zhang et al.   INTERMETALLICS

Auxetic materials for bioprostheses [In the Spotlight]

(2008) Fabrizio Scarpa   IEEE SIGNAL PROCESSING MAGAZINE