Synthesis, Structure, and Magnetic Properties of the New Ternary Nitride BaHfN2and of the BaHf1−xZrxN2Solid Solution

First principles investigations on elastic and electronic properties of BaHfN2 under pressure

“…We also obtained the crystal coordinates z 1 , z 2 and z 3 , which agree well with the results by Gregory et al [19] and Kaur et al [21]. The obtained bulk modulus B 0 and its pressure derivative B 0 , with GGA and LDA calculations are also listed in Table 1.…”

“…For examples, the synthesis of AMN 3 by Brese and Disalvo [15] and DiSalvo and Clarke [3], the synthesis, structure and magnetic properties of SrZrN 2 , SrHfN 2 , SrTiN 2 , BaHfN 2 and the BaHf 1−x Zr x N 2 solid solution by Gregory et al [16][17][18][19] and Sr 2 NbN 3 , BaThN 2 by Chen et al [20], a new PAD method to obtained ternary nitrides by Luo et al [11,12], the electronic and vibrational properties of BaHfN 2 by Kaur et al [21]. However, there are little reports on the inner properties of AMN 2 under pressure.…”

“…The BaHfN 2 crystal belongs to the tetragonal space group P4/nmm (a = 4.1279Å and c = 8.3816Å). The structural coordinates of BaHfN 2 are known from powder X-ray diffraction reported by Gregory et al [19]. In Section 2, the theoretical method is introduced and the computation details are given.…”

Exploration of Ba3N2 flux for GaN single-crystal growth

“…Here, binary alloys of BaGa 4 and BaGa 2 and melt Ga were found in the as-products, implying the GaN crystals grown under the Ga-rich condition. Besides, the high binding energy of Ba with nitrogen evidenced by the related experiments [22][23][24] may have much effect on the crystal growth. It can be speculated that the nitrogen in the Ga-Ba system is tightly bound, and the transportation of the nitrogen in the system is very slow.…”

Structural, mechanical, electronic and optical properties of layered ternary nitrides SrZrN 2 and SrHfN 2 : First-principles calculations

“…Many efforts have been made to study transition-metal nitrides in the last decades [2][3][4][5][6][7][8][9]. Especially the ternary transition-metal nitrides featuring two metals have attracted wide attention and developed dramatically such as MWN 2 with M = Mn, Co, Ni, Fe [10,11], BaMN 2 with M = Zr, Hf [2,5,6,12], SrMN 2 with M = Ti, Zr, Hf [2,3,6,13,14], and [2,15,16].…”