Theoretical investigation of structural, elastic, and electronic properties of ternary boride MoAlB

New ordered MAX phase Mo2TiAlC2: Elastic and electronic properties from first-principles

(2016) M A Hadi et al.   Chinese Physics B

Physical properties of predicted Ti 2 CdN versus existing Ti 2 CdC MAX phase: An ab initio study

(2016) M. Roknuzzaman et al.   COMPUTATIONAL MATERIALS SCIENCE

New ternary nanolaminated carbide Mo2Ga2C: A first-principles comparison with the MAX phase counterpart Mo2GaC

(2016) M.A. Hadi   COMPUTATIONAL MATERIALS SCIENCE

Electronic and elastic properties of BaLiF3with pressure effects: First-principles study

(2016) Zhen-Long Lv et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

First-principles prediction of mechanical and bonding characteristics of new T2 superconductor Ta5 GeB2

(2016) M. A. Hadi et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Synthesis and Characterization of an Alumina Forming Nanolaminated Boride: MoAlB

(2016) Sankalp Kota et al.   Scientific Reports

First-principles study of the electronic and optical properties of a new metallic MoAlB

(2016) Xiaohong Li et al.   Scientific Reports

Structural, elastic, and electronic properties of recently discovered ternary silicide superconductor Li2IrSi3: Anab-initiostudy

(2015) M. A. Hadi et al.   Chinese Physics B

Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases

(2015) Martin Ade et al.   INORGANIC CHEMISTRY

Investigation of magnetic properties and electronic structure of layered-structure borides Al T 2 B 2 ( T =Fe, Mn, Cr) and AlFe 2–x Mn x B 2

(2015) Ping Chai et al.   JOURNAL OF SOLID STATE CHEMISTRY

Structure, mechanical, electronic, and thermodynamic properties of marcasite-structure TMN2(TM = Ru, Rh, Os, and Ir) under high pressure: A first-principles study

(2015) Bing Dong et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Perspective: Fifty years of density-functional theory in chemical physics

(2014) Axel D. Becke   JOURNAL OF CHEMICAL PHYSICS

Necessary and sufficient elastic stability conditions in various crystal systems

(2014) Félix Mouhat et al.   PHYSICAL REVIEW B

Enhanced Vickers hardness by quasi-3D boron network in MoB2

(2013) Qiang Tao et al.   RSC Advances

Ab initio calculation of the structural, elastic, electronic, and linear optical properties of ZrPtSi and TiPtSi ternary compounds

(2012) H. Koc et al.   COMPUTATIONAL MATERIALS SCIENCE

Perspective on density functional theory

(2012) Kieron Burke   JOURNAL OF CHEMICAL PHYSICS

Elastic and electronic properties of hexagonal rhenium sub-nitrides Re3N and Re2N in comparison with hcp-Re and wurtzite-like rhenium mononitride ReN

(2011) Vyacheslav V. Bannikov et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

First-principles study of the structural, electronic, vibrational, and elastic properties of orthorhombic NiSi

(2009) D. Connétable et al.   PHYSICAL REVIEW B

Pressure-induced incompressibility of ReC and effect of metallic bonding on its hardness

(2008) Huiyang Gou et al.   APPLIED PHYSICS LETTERS